apigenin [Ligand Id: 4136] activity data from GtoPdb and ChEMBL
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| ChEMBL ligand: CHEMBL28 (NSC-83244) |
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| DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
|---|---|---|---|---|---|---|---|---|
| acetylcholinesterase (Yt blood group)/Acetylcholinesterase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL220] [GtoPdb: 2465] [UniProtKB: P22303] | ||||||||
| ChEMBL | Inhibition of AChE (unknown origin) | B | 5.47 | pIC50 | 3420 | nM | IC50 | Eur J Med Chem (2021) 221: 113492-113492 [PMID:33984802] |
| GtoPdb | - | - | 7.92 | pIC50 | 12 | nM | IC50 | Medicinal Chemistry Research (2013) 22: 3061–3075 |
| ChEMBL | Inhibition of AChE (unknown origin) | B | 7.92 | pIC50 | 12 | nM | IC50 | Med Chem Res (2013) 22: 3061-3075 |
| acetylcholinesterase (Yt blood group)/Acetylcholinesterase in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3199] [GtoPdb: 2465] [UniProtKB: P37136] | ||||||||
| ChEMBL | Inhibition of rat cortex AChE using acetylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method | B | 4.3 | pIC50 | >50000 | nM | IC50 | Bioorg Med Chem Lett (2022) 60: 128574-128574 [PMID:35065231] |
| A1 receptor/Adenosine A1 receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL318] [GtoPdb: 18] [UniProtKB: P25099] | ||||||||
| ChEMBL | Displacement of specific [3H]PIA binding from adenosine A1 receptor in rat brain membranes. | B | 5.52 | pKi | 3000 | nM | Ki | J Med Chem (1996) 39: 781-788 [PMID:8576921] |
| A2A receptor/Adenosine A2a receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL302] [GtoPdb: 19] [UniProtKB: P30543] | ||||||||
| ChEMBL | Affinity at Adenosine A2A receptor in rat striatal membranes by [3H]- CGS 21680 displacement. | B | 5.12 | pKi | 7580 | nM | Ki | J Med Chem (1996) 39: 781-788 [PMID:8576921] |
| Aldo-keto reductase family 1 member B10 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5983] [UniProtKB: O60218] | ||||||||
| ChEMBL | Non-competitive inhibition of recombinant human N-terminal His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using all-trans-retinal as substrate incubated for 15 mins by Lineweaver-Burk plot analysis | B | 5.22 | pKi | 6000 | nM | Ki | J Nat Prod (2015) 78: 2666-2674 [PMID:26529431] |
| ChEMBL | Inhibition of recombinant human N-terminal His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using daunorubicin as substrate incubated for 20 mins by UHPLC method | B | 4.43 | pIC50 | 37100 | nM | IC50 | J Nat Prod (2015) 78: 2666-2674 [PMID:26529431] |
| ChEMBL | Inhibition of recombinant human N-terminal His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using all-trans-retinal as substrate incubated for 15 mins by HPLC method | B | 5.18 | pIC50 | 6600 | nM | IC50 | J Nat Prod (2015) 78: 2666-2674 [PMID:26529431] |
| aldo-keto reductase family 1 member B/Aldose reductase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1900] [GtoPdb: 2768] [UniProtKB: P15121] | ||||||||
| ChEMBL | Inhibition of recombinant N-terminal His6-tagged AKR1B1 (unknown origin) expressed in Escherichia coli BL21 cells using all-trans-retinal as substrate incubated for 15 mins by HPLC method | B | 4.92 | pIC50 | 11900 | nM | IC50 | J Nat Prod (2015) 78: 2666-2674 [PMID:26529431] |
| aldo-keto reductase family 1 member B/Aldose reductase in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2622] [GtoPdb: 2768] [UniProtKB: P07943] | ||||||||
| ChEMBL | Inhibition of rat lens aldose reductase | B | 5.18 | pIC50 | 6670 | nM | IC50 | J Nat Prod (2008) 71: 713-715 [PMID:18298080] |
| Amyloid-beta A4 protein in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2487] [UniProtKB: P05067] | ||||||||
| ChEMBL | Inhibition of human amyloid beta (1 to 40) assessed as reduction in aggregation measured after 24 hrs by ThT fluorescence assay | B | 4.3 | pIC50 | >50000 | nM | IC50 | Bioorg Med Chem Lett (2019) 29: 1994-1997 [PMID:31138471] |
| ChEMBL | Inhibition of recombinant amyloid beta (1 to 42) fibrils (unknown origin) by thioflavin-T fluorescence assay | B | 4.64 | pIC50 | 23000 | nM | IC50 | J Nat Prod (2017) 80: 278-289 [PMID:28128562] |
| Androgen receptor/Androgen Receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1871] [GtoPdb: 628] [UniProtKB: P10275] | ||||||||
| ChEMBL | Antagonist activity at androgen receptor in human MDA-kb2 cells assessed as inhibition of DHT-induced luciferase activity by luciferase reporter gene assay | F | 5.28 | pIC50 | 5200 | nM | IC50 | Bioorg Med Chem Lett (2009) 19: 4706-4710 [PMID:19592245] |
| Angiotensin-converting enzyme in Rabbit (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4074] [UniProtKB: P12822] | ||||||||
| ChEMBL | Inhibition of rabbit lung ACE assessed as reduction in hippuryl-histidyl-leucine substrate by colorimetric assay | B | 3.55 | pIC50 | 280000 | nM | IC50 | Bioorg Med Chem (2011) 19: 4772-4781 [PMID:21782455] |
| ABCG2/ATP-binding cassette sub-family G member 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5393] [GtoPdb: 792] [UniProtKB: Q9UNQ0] | ||||||||
| ChEMBL | Inhibition of human ABCG2 expressed in human HEK293 cells mediated pheophorbide A efflux and measured after 90 mins by FACSflow cytometry | B | 4.8 | pIC50 | 16000 | nM | IC50 | Eur J Med Chem (2022) 237: 114346-114346 [PMID:35483322] |
| ChEMBL | Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining | B | 5.23 | pIC50 | 5900 | nM | IC50 | Bioorg Med Chem (2011) 19: 2090-2102 [PMID:21354800] |
| ChEMBL | Inhibition of BCRP expressed in MDCK cells using Hoechst 33342 staining | B | 5.51 | pIC50 | 3100 | nM | IC50 | Bioorg Med Chem (2011) 19: 2090-2102 [PMID:21354800] |
| Beta-glucuronidase in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4814] [UniProtKB: P06760] | ||||||||
| ChEMBL | Inhibitory effect of compound on the release of Beta-glucuronidase in rat neutrophils stimulated with fMLP/CB | B | 5.55 | pIC50 | 2800 | nM | IC50 | Bioorg Med Chem Lett (2004) 14: 1011-1014 [PMID:15013012] |
| beta-secretase 1/Beta-secretase 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4822] [GtoPdb: 2330] [UniProtKB: P56817] | ||||||||
| ChEMBL | Competitive inhibition of human recombinant BChE using panvera peptide as substrate preincubated for 60 mins before substrate addition by FRET assay | B | 4.95 | pKi | 11.31 | uM | Kic | J Med Chem (2012) 55: 1303-1317 [PMID:22243648] |
| ChEMBL | Inhibition of human recombinant BChE using panvera peptide as substrate preincubated for 60 mins before substrate addition by FRET assay | B | 4.41 | pIC50 | 38500 | nM | IC50 | J Med Chem (2012) 55: 1303-1317 [PMID:22243648] |
| ChEMBL | Inhibition of BACE1 (unknown origin) | B | 4.41 | pIC50 | 38500 | nM | IC50 | Med Chem Res (2013) 22: 3061-3075 |
| ChEMBL | Inhibition of BACE1 (unknown origin) | B | 5.42 | pIC50 | 3790 | nM | IC50 | Eur J Med Chem (2021) 221: 113492-113492 [PMID:33984802] |
| butyrylcholinesterase/Butyrylcholinesterase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1914] [GtoPdb: 2471] [UniProtKB: P06276] | ||||||||
| ChEMBL | Inhibition of human plasma BChE by Ellman's method | B | 4.43 | pKi | 37400 | nM | Ki | Eur J Med Chem (2010) 45: 186-192 [PMID:19879672] |
| Butyrylcholinesterase in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3403] [UniProtKB: Q9JKC1] | ||||||||
| ChEMBL | Inhibition of rat serum Butyrylcholine esterase using butyrylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method | B | 4.3 | pIC50 | >50000 | nM | IC50 | Bioorg Med Chem Lett (2022) 60: 128574-128574 [PMID:35065231] |
| casein kinase 2, alpha 1 polypeptide subunit/casein kinase 2, beta polypeptide subunit/Casein kinase 2 in Rat (target type: PROTEIN COMPLEX) [ChEMBL: CHEMBL3988629] [GtoPdb: 1549, 1551] [UniProtKB: P19139, P67874] | ||||||||
| ChEMBL | Inhibition of rat liver CK2 phosphorylation using RRRADDSDDDDD as substrate in presence of [32p]-ATP | B | 6.1 | pIC50 | 800 | nM | IC50 | J Med Chem (2023) 66: 2257-2281 [PMID:36745746] |
| casein kinase 2, alpha prime polypeptide subunit/casein kinase 2, beta polypeptide subunit/casein kinase 2, alpha 1 polypeptide subunit/Casein kinase II in Human (target type: PROTEIN COMPLEX GROUP) [ChEMBL: CHEMBL2095191] [GtoPdb: 1550, 1551, 1549] [UniProtKB: P19784, P67870, P68400] | ||||||||
| ChEMBL | Inhibition of recombinant human CK2 expressed in Escherichia coli using RRRADDSDDDDD as substrate after 10 mins | B | 6 | pIC50 | <1000 | nM | IC50 | J Med Chem (2015) 58: 7400-7408 [PMID:26322379] |
| ChEMBL | Inhibition of CK2 (unknown origin) | B | 6.1 | pIC50 | 800 | nM | IC50 | Bioorg Med Chem (2013) 21: 6681-6689 [PMID:24011954] |
| ChEMBL | Inhibition of CK2 (unknown origin) | B | 6.1 | pIC50 | 800 | nM | IC50 | Eur J Med Chem (2015) 96: 396-404 [PMID:25912672] |
| casein kinase 2, alpha 1 polypeptide subunit/Casein kinase II alpha in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3629] [GtoPdb: 1549] [UniProtKB: P68400] | ||||||||
| ChEMBL | Inhibitory constant against Zea mays CK2alpha | B | 6.13 | pKi | 740 | nM | Ki | Biochem J (2003) 374: 639-646 [PMID:12816539] |
| ChEMBL | Inhibition of CK2alpha (unknown origin) | B | 6.13 | pKi | 740 | nM | Ki | Eur J Med Chem (2019) 181: 111581-111581 [PMID:31400711] |
| ChEMBL | Inhibition of GST-fused human recombinant CK2alpha expressed in Escherichia coli HMS174 (DE3) | B | 6.1 | pIC50 | 800 | nM | IC50 | Bioorg Med Chem Lett (2009) 19: 2920-2923 [PMID:19414254] |
| cyclin dependent kinase 1/Cyclin-dependent kinase 1/cyclin B in Human (target type: PROTEIN COMPLEX) [ChEMBL: CHEMBL2094127] [GtoPdb: 1961] [UniProtKB: O95067, P06493, P14635, Q8WWL7] | ||||||||
| ChEMBL | Inhibition of cyclin-dependent kinase 1/cyclinB | B | 5.4 | pIC50 | 4000 | nM | IC50 | J Med Chem (2005) 48: 737-743 [PMID:15689157] |
| cyclin dependent kinase 5/Cyclin-dependent kinase 5/CDK5 activator 1 in Human (target type: PROTEIN COMPLEX) [ChEMBL: CHEMBL1907600] [GtoPdb: 1977] [UniProtKB: Q00535, Q15078] | ||||||||
| ChEMBL | Inhibition of Cyclin-dependent kinase 5-p25nck5a | B | 5.8 | pIC50 | 1600 | nM | IC50 | J Med Chem (2005) 48: 737-743 [PMID:15689157] |
| cyclin dependent kinase 6/Cyclin-dependent kinase 6 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2508] [GtoPdb: 1978] [UniProtKB: Q00534] | ||||||||
| ChEMBL | Inhibition of human cyclin-dependent kinase 6 complex with a virus-encoded cyclin from herpesvirus saimiri (Vcyclin) | B | 5.77 | pIC50 | 1700 | nM | IC50 | J Med Chem (2005) 48: 737-743 [PMID:15689157] |
| ChEMBL | Inhibition of Homo sapiens (human) cyclin-dependent kinase 6 | B | 5.77 | pIC50 | 1700 | nM | IC50 | Med Chem Res (2010) 19: 817-835 |
| COX-2 /Cyclooxygenase-2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL230] [GtoPdb: 1376] [UniProtKB: P35354] | ||||||||
| ChEMBL | Inhibition of COX2 | B | 5.1 | pIC50 | 8000 | nM | IC50 | J Nat Prod (2005) 68: 985-991 [PMID:16038536] |
| CFTR/Cystic fibrosis transmembrane conductance regulator in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4051] [GtoPdb: 707] [UniProtKB: P13569] | ||||||||
| ChEMBL | Inhibition of forskolin-stimulated CFTR (unknown origin) | B | 4.09 | pKi | 81000 | nM | Ki | Eur J Med Chem (2014) 84: 206-239 [PMID:25019478] |
| ChEMBL | Binding affinity at human wildtype CFTR assessed as inhibition constant by fluorescence based analysis | B | 5.32 | pKi | 4800 | nM | Ki | RSC Med Chem (2023) 14: 2459-2472 [PMID:38107177] |
| ChEMBL | Stimulation of CFTR (unknown origin) | B | 5.05 | pEC50 | 9000 | nM | EC50 | Eur J Med Chem (2014) 84: 206-239 [PMID:25019478] |
| CYP19A1/Cytochrome P450 19A1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1978] [GtoPdb: 1362] [UniProtKB: P11511] | ||||||||
| ChEMBL | Inhibition of aromatase in human placental microsomes assessed as tritiated water release after 15 mins using [1-beta, 3H]androstenedione as substrate by scintillation counting | B | 5 | pIC50 | 10000 | nM | IC50 | Eur J Med Chem (2008) 43: 1865-1877 [PMID:18192087] |
| ChEMBL | Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry | B | 5.54 | pIC50 | 2897.34 | nM | IC50 | Eur J Med Chem (2017) 137: 365-438 [PMID:28622580] |
| ChEMBL | Inhibition of aromatase (unknown origin) | B | 5.92 | pIC50 | 1200 | nM | IC50 | Eur J Med Chem (2015) 102: 375-386 [PMID:26301554] |
| ChEMBL | Inhibition of aromatase expressed in human H295R cells | B | 6 | pIC50 | 1000 | nM | IC50 | Bioorg Med Chem (2008) 16: 8466-8470 [PMID:18778944] |
| ChEMBL | Inhibition of human placental microsome CYP19 | B | 6.05 | pIC50 | 900 | nM | IC50 | Bioorg Med Chem Lett (2010) 20: 3050-3064 [PMID:20413308] |
| CYP1B1/Cytochrome P450 1B1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4878] [GtoPdb: 1320] [UniProtKB: Q16678] | ||||||||
| GtoPdb | - | - | 7.19 | pKi | 64 | nM | Ki | Bioorg Med Chem (2011) 19: 2842-9 [PMID:21482471] |
| ChEMBL | Inhibition of recombinant human CYP1B1 expressed in supersomes using ethoxyresorufin as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH by fluorimetric analysis | B | 6.44 | pIC50 | 360 | nM | IC50 | Eur J Med Chem (2017) 135: 296-306 [PMID:28458135] |
| ChEMBL | Inhibition of human CYP1B1 by EROD assay | B | 7.6 | pIC50 | 25 | nM | IC50 | Bioorg Med Chem (2010) 18: 6310-6315 [PMID:20696580] |
| D-alanine--D-alanine ligase in Helicobacter pylori (strain HPAG1) (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2366488] [UniProtKB: Q1CTD3] | ||||||||
| ChEMBL | Competitive inhibition of Helicobacter pylori Ddl using ATP as substrate | B | 4.51 | pKi | 31000 | nM | Ki | Med Chem Res (2013) 22: 2139-2150 |
| death associated protein kinase 1/Death-associated protein kinase 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2558] [GtoPdb: 2002] [UniProtKB: P53355] | ||||||||
| ChEMBL | Displacement of ANS from DAPK1 catalytic domain (1 to 285) (unknown origin) after 30 mins by fluorescence assay | B | 4.51 | pIC50 | 31000 | nM | IC50 | J Med Chem (2015) 58: 7400-7408 [PMID:26322379] |
| dipeptidyl peptidase 4/Dipeptidyl peptidase IV in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL284] [GtoPdb: 1612] [UniProtKB: P27487] | ||||||||
| ChEMBL | Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 4 secs followed by substrate addition and measured after 30 mins by luminescence assay | B | 6.85 | pIC50 | 140 | nM | IC50 | Eur J Med Chem (2018) 151: 145-157 [PMID:29609120] |
| DNA polymerase eta in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5542] [UniProtKB: Q9Y253] | ||||||||
| ChEMBL | Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residues) expressed in Escherichia coli BL21 DE3 using 5'-IRD700-GCAGGTCGACTCCAAAG-3' primer/ 5'-TCGGTACCGGGTTAGCCTTTGGAGTCGACCTGC-3' template as DNA substrate incubated for 60 mins in presence of Mg2+ by bromophenol blue staining based assay | B | 4.65 | pIC50 | 22200 | nM | IC50 | Eur J Med Chem (2023) 248: 115044-115044 [PMID:36621139] |
| Enoyl-acyl-carrier protein reductase in Plasmodium falciparum (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4150] [UniProtKB: Q965D5] | ||||||||
| ChEMBL | Inhibition of FabI | B | 4.3 | pIC50 | 50000 | nM | IC50 | J Med Chem (2006) 49: 3345-3353 [PMID:16722653] |
| Estradiol 17-beta-dehydrogenase 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3181] [UniProtKB: P14061] | ||||||||
| ChEMBL | Inhibition of human recombinant 17beta-HSD1 expressed in HEK293 cell lysate assessed as conversion of radiolabeled estrone to estradiol | B | 6.15 | pIC50 | 710 | nM | IC50 | J Med Chem (2008) 51: 4188-4199 [PMID:18533708] |
| hydroxysteroid 17-beta dehydrogenase 2/Estradiol 17-beta-dehydrogenase 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2789] [GtoPdb: 3094] [UniProtKB: P37059] | ||||||||
| ChEMBL | Inhibition of human recombinant 17beta-HSD2 expressed in HEK293 cell lysate assessed as conversion of radiolabeled estrone to estradiol | B | 4.7 | pIC50 | >20000 | nM | IC50 | J Med Chem (2008) 51: 4188-4199 [PMID:18533708] |
| ChEMBL | Inhibition of human 17beta-HSD2 expressed in HEK293 cell lysates incubated for 10 mins using [2,4,6,7-3H]-estradiol and NAD+ by scintillation counting method | B | 4.7 | pIC50 | >20000 | nM | IC50 | J Nat Prod (2017) 80: 965-974 [PMID:28319389] |
| Estrogen receptor-α/Estrogen receptor alpha in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL206] [GtoPdb: 620] [UniProtKB: P03372] | ||||||||
| ChEMBL | Binding affinity towards human estrogen receptor alpha(ERalpha) | B | 5.9 | pIC50 | 1253 | nM | IC50 | Bioorg Med Chem Lett (2003) 13: 2399-2403 [PMID:12824043] |
| Estrogen receptor-β/Estrogen receptor beta in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL242] [GtoPdb: 621] [UniProtKB: Q92731] | ||||||||
| ChEMBL | Binding affinity towards human estrogen receptor beta (ERbeta) | B | 6.89 | pIC50 | 130 | nM | IC50 | Bioorg Med Chem Lett (2003) 13: 2399-2403 [PMID:12824043] |
| GABAA receptor π subunit/GABAA receptor δ subunit/GABAA receptor α1 subunit/GABAA receptor β1 subunit/GABAA receptor γ2 subunit/GABAA receptor β3 subunit/GABAA receptor α5 subunit/GABAA receptor α3 subunit/GABAA receptor α2 subunit/GABAA receptor β2 subunit/GABAA receptor α4 subunit/GABAA receptor ε subunit/GABAA receptor α6 subunit/GABAA receptor γ1 subunit/GABAA receptor γ3 subunit/GABAA receptor θ subunit/GABA-A receptor; anion channel in Human (target type: PROTEIN COMPLEX GROUP) [ChEMBL: CHEMBL2093872] [GtoPdb: 419, 416, 404, 410, 414, 412, 408, 406, 405, 411, 407, 417, 409, 413, 415, 418] [UniProtKB: O00591, O14764, P14867, P18505, P18507, P28472, P31644, P34903, P47869, P47870, P48169, P78334, Q16445, Q8N1C3, Q99928, Q9UN88] | ||||||||
| ChEMBL | Binding affinity towards benzodiazepine site in GABAA receptor | B | 5.52 | pKi | 3019.95 | nM | Ki | J Med Chem (2001) 44: 1883-1891 [PMID:11384234] |
| GABAA receptor π subunit/GABAA receptor β1 subunit/GABAA receptor δ subunit/GABAA receptor γ2 subunit/GABAA receptor α5 subunit/GABAA receptor α3 subunit/GABAA receptor γ1 subunit/GABAA receptor α2 subunit/GABAA receptor α4 subunit/GABAA receptor γ3 subunit/GABAA receptor α6 subunit/GABAA receptor α1 subunit/GABAA receptor β3 subunit/GABAA receptor β2 subunit/GABAA receptor ε subunit/GABA-A receptor; anion channel in Rat (target type: PROTEIN COMPLEX GROUP) [ChEMBL: CHEMBL1907607] [GtoPdb: 419, 410, 416, 414, 408, 406, 413, 405, 407, 415, 409, 404, 412, 411, 417] [UniProtKB: O09028, P15431, P18506, P18508, P19969, P20236, P23574, P23576, P28471, P28473, P30191, P62813, P63079, P63138, Q91ZM7, Q9ES14] | ||||||||
| ChEMBL | In vitro affinity against Benzodiazepine receptor binding to rat cortical membranes (using [3H]- flumazenil as radioligand). | B | 6.11 | pKi | 770 | nM | Ki | J Med Chem (1999) 42: 4343-4350 [PMID:10543878] |
| GATA4/NKX2-5 in Mouse (target type: PROTEIN COMPLEX) [ChEMBL: CHEMBL4106137] [UniProtKB: P42582, Q08369] | ||||||||
| ChEMBL | Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay | B | 4.62 | pIC50 | 24000 | nM | IC50 | J Med Chem (2017) 60: 7781-7798 [PMID:28858485] |
| glycogen synthase kinase 3 beta/Glycogen synthase kinase-3 beta in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL262] [GtoPdb: 2030] [UniProtKB: P49841] | ||||||||
| ChEMBL | Inhibition of Homo sapiens (human) recombinant GSK3beta after 30 min by Kinase-Glo assay | B | 5.72 | pIC50 | 1900 | nM | IC50 | Med Chem Res (2013) 22: 3061-3075 |
| histone deacetylase 6/Histone deacetylase 6 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1865] [GtoPdb: 2618] [UniProtKB: Q9UBN7] | ||||||||
| ChEMBL | Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate | B | 5.99 | pIC50 | 1035 | nM | IC50 | HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators |
| Human immunodeficiency virus type 1 integrase in Human immunodeficiency virus 1 (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3471] [UniProtKB: Q7ZJM1] | ||||||||
| ChEMBL | Inhibition of recombinant HIV-1 integrase 3'-processing activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis | B | 4.7 | pIC50 | >20000 | nM | IC50 | Bioorg Med Chem (2014) 22: 3146-3158 [PMID:24794743] |
| ChEMBL | Inhibition of recombinant HIV-1 integrase strand transfer activity using 32P 5' end-labeled linear 21'mer as substrate preincubated for 30 mins prior to substrate challenge by phosphorimaging analysis | B | 4.7 | pIC50 | >20000 | nM | IC50 | Bioorg Med Chem (2014) 22: 3146-3158 [PMID:24794743] |
| ChEMBL | Inhibition of His6-tagged HIV-1 integrase assessed as decrease in integrase-Flag-LEDGF/p75 interaction preincubated with enzyme for 30 mins followed by addition of Flag-LEDGF/p75 for 1 hr by AlphaScreen assay | B | 5.82 | pIC50 | 1500 | nM | IC50 | Bioorg Med Chem (2014) 22: 3146-3158 [PMID:24794743] |
| Inositol hexakisphosphate kinase 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4523488] [UniProtKB: Q9UHH9] | ||||||||
| ChEMBL | Inhibition of human IP6K2 using insP6 as substrate preincubated for 15 mins followed by substrate and measured after 30 mins by TR-FRET assay | B | 5.15 | pIC50 | 7100 | nM | IC50 | J Med Chem (2019) 62: 1443-1454 [PMID:30624931] |
| Inositol polyphosphate multikinase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4523401] [UniProtKB: Q8NFU5] | ||||||||
| ChEMBL | Inhibition of human IPMK using insP3 as substrate preincubated for 15 mins followed by substrate and measured after 30 mins by TR-FRET assay | B | 4.54 | pIC50 | 29000 | nM | IC50 | J Med Chem (2019) 62: 1443-1454 [PMID:30624931] |
| Lactoperoxidase in Bovine (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2295561] [UniProtKB: P80025] | ||||||||
| ChEMBL | Inhibition of bovine milk LPO assessed as reduction in NaOSCN production in presence of H2O2/NaSCN after 5 mins | B | 4.75 | pIC50 | 17800 | nM | IC50 | J Med Chem (2017) 60: 6563-6586 [PMID:28671460] |
| elastase, neutrophil expressed/Leukocyte elastase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL248] [GtoPdb: 2358] [UniProtKB: P08246] | ||||||||
| ChEMBL | Noncompetitive inhibition of human neutrophil elastase using varying levels of MeOSuc-AAPV-pNA as substrate measured after 30 mins by double-reciprocal Lineweaver-Burk plot analysis | B | 4.3 | pKi | 49900 | nM | Ki | J Nat Prod (2017) 80: 2659-2665 [PMID:28968119] |
| ChEMBL | Inhibition of human neutrophil elastase using MeOSuc-AAPV-pNA as substrate measured after 30 mins by spectrometric method | B | 4.34 | pIC50 | 46100 | nM | IC50 | J Nat Prod (2017) 80: 2659-2665 [PMID:28968119] |
| Lysozyme C in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2297] [UniProtKB: P00697] | ||||||||
| ChEMBL | Inhibitory effect of compound on the release of lysozyme in rat neutrophils stimulated with fMLP/CB | B | 4.75 | pIC50 | 17700 | nM | IC50 | Bioorg Med Chem Lett (2004) 14: 1011-1014 [PMID:15013012] |
| MAPK interacting serine/threonine kinase 2/MAP kinase signal-integrating kinase 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4204] [GtoPdb: 2105] [UniProtKB: Q9HBH9] | ||||||||
| ChEMBL | Inhibition of N-terminal GST-tagged recombinant human full length MNK2 expressed in baculovirus expression system incubated for 1 hr by Kinase Tracer 236 based LanthaScreen Eu kinase binding assay relative to control | B | 6.51 | pIC50 | 308 | nM | IC50 | J Nat Prod (2020) 83: 2967-2975 [PMID:33026809] |
| Monoamine oxidase A in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1951] [GtoPdb: 2489] [UniProtKB: P21397] | ||||||||
| ChEMBL | Inhibition of human MAOA | B | 5.77 | pIC50 | 1700 | nM | IC50 | Bioorg Med Chem (2010) 18: 1273-1279 [PMID:20045650] |
| ChEMBL | Inhibition of MAO-A (unknown origin) | B | 5.77 | pIC50 | 1700 | nM | IC50 | Eur J Med Chem (2018) 152: 570-589 [PMID:29763806] |
| ChEMBL | Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 20 mins by spectrophotometric method | B | 5.81 | pIC50 | 1550 | nM | IC50 | Bioorg Med Chem Lett (2018) 28: 2403-2407 [PMID:29925480] |
| ChEMBL | Inhibition of human recombinant MAOA using kynuramine as substrate preincubated for 30 mins followed by substrate addition | B | 5.81 | pIC50 | 1550 | nM | IC50 | Bioorg Med Chem Lett (2018) 28: 584-588 [PMID:29395970] |
| ChEMBL | Inhibition of human MAO-A using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis | B | 5.81 | pIC50 | 1550 | nM | IC50 | Bioorg Med Chem Lett (2019) 29: 839-843 [PMID:30686752] |
| ChEMBL | Inhibition of recombinant human MAO-A assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorometric assay | B | 6.19 | pIC50 | 640 | nM | IC50 | J Nat Prod (2016) 79: 2538-2544 [PMID:27754693] |
| Monoamine oxidase B in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2039] [GtoPdb: 2490] [UniProtKB: P27338] | ||||||||
| ChEMBL | Inhibition of human MAOB | B | 4.89 | pIC50 | 12800 | nM | IC50 | Bioorg Med Chem (2010) 18: 1273-1279 [PMID:20045650] |
| ChEMBL | Inhibition of MAO-B (unknown origin) | B | 4.89 | pIC50 | 12800 | nM | IC50 | Eur J Med Chem (2018) 152: 570-589 [PMID:29763806] |
| ChEMBL | Inhibition of recombinant human MAO-B assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorometric assay | B | 5.95 | pIC50 | 1120 | nM | IC50 | J Nat Prod (2016) 79: 2538-2544 [PMID:27754693] |
| Mucin-1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3580494] [UniProtKB: P15941] | ||||||||
| ChEMBL | Inhibition of biotinylated MUC1-CD dimerization (unknown origin) assessed as decrease in oligomer formation by streptavidin-HRP based assay relative to control | B | 4.12 | pIC50 | 76000 | nM | IC50 | US-8952054-B2. Small molecule inhibitors of MUC1 and methods of identifying the same (2015) |
| ABCC1/Multidrug resistance-associated protein 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3004] [GtoPdb: 779] [UniProtKB: P33527] | ||||||||
| ChEMBL | TP_TRANSPORTER: inhibition of LTC4 uptake (+3mM GSH) in membrane vesicle from MRP1-expressing HeLa cells | F | 5.31 | pKi | 4900 | nM | Ki | Mol Pharmacol (2001) 59: 1171-1180 [PMID:11306701] |
| ChEMBL | Inhibition of MRP1 transfected in human HeLa cells assessed as inhibition of [3H]LTC4 transport by rapid filtration assay | B | 5.62 | pKi | 2400 | nM | Ki | J Med Chem (2009) 52: 5311-5322 [PMID:19725578] |
| myeloperoxidase/Myeloperoxidase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2439] [GtoPdb: 2789] [UniProtKB: P05164] | ||||||||
| ChEMBL | Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed by H2O2 addition measured after 5 mins | B | 5.42 | pIC50 | 3800 | nM | IC50 | J Med Chem (2017) 60: 6563-6586 [PMID:28671460] |
| Myocilin in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4105967] [UniProtKB: Q99972] | ||||||||
| ChEMBL | Binding affinity myocilin-OLF domain (unknown origin) by SRP assay | B | 4.38 | pKd | 41600 | nM | Kd | Bioorg Med Chem Lett (2017) 27: 4133-4139 [PMID:28739043] |
| NLRP3/NACHT, LRR and PYD domains-containing protein 3 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1741208] [GtoPdb: 1770] [UniProtKB: Q96P20] | ||||||||
| ChEMBL | Inhibition of NLRP3 inflammasome activation in PMA differentiated human THP1 cells assessed as reduction in IL-1beta level preincubated for 30 mins followed by addition of MSU and meaured after 6 hrs by ELISA method relative to control | B | 5 | pIC50 | 10000 | nM | IC50 | Eur J Med Chem (2020) 185: 111822-111822 [PMID:31699536] |
| NADPH oxidase 4 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1250375] [GtoPdb: 3004] [UniProtKB: Q9NPH5] | ||||||||
| ChEMBL | Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay | B | 5.95 | pIC50 | 1130 | nM | IC50 | J Med Chem (2010) 53: 6758-6762 [PMID:20731357] |
| Neuraminidase in Influenza A virus (A/Puerto Rico/8/1934(H1N1)) (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2051] [UniProtKB: P03468] | ||||||||
| ChEMBL | Inhibition of Influenza A PR/8/34 H1N1 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay | B | 0.93 | pIC50 | 0.93 | - | logIC50 | Eur J Med Chem (2010) 45: 1724-1730 [PMID:20116898] |
| Neuraminidase in Influenza A virus (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL6135] [UniProtKB: B4URF0] | ||||||||
| ChEMBL | Noncompetitive inhibition of recombinant influenza A virus rvH1N1 A/Bervig_Mission/1/18 neuraminidase | B | 4.43 | pKi | 37100 | nM | Ki | Bioorg Med Chem (2009) 17: 6816-6823 [PMID:19729316] |
| ChEMBL | Inhibition of Influenza A Jiangsu/10/2003 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay | B | 4.34 | pIC50 | 45700 | nM | IC50 | Bioorg Med Chem (2008) 16: 7141-7147 [PMID:18640042] |
| ChEMBL | Noncompetitive inhibition of recombinant influenza A virus rvH1N1 A/Bervig_Mission/1/18 neuraminidase | B | 4.48 | pIC50 | 33400 | nM | IC50 | Bioorg Med Chem (2009) 17: 6816-6823 [PMID:19729316] |
| ChEMBL | Inhibition of Influenza A PR/8/34 H1N1 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay | B | 4.5 | pIC50 | 31600 | nM | IC50 | Bioorg Med Chem (2008) 16: 7141-7147 [PMID:18640042] |
| ChEMBL | Inhibition of Influenza A Jinan/15/90 H3N2 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay | B | 4.54 | pIC50 | 28900 | nM | IC50 | Bioorg Med Chem (2008) 16: 7141-7147 [PMID:18640042] |
| ChEMBL | inhibition of Influenza A virus H3N2 neuraminidase | B | 4.54 | pIC50 | 28900 | nM | IC50 | Med Chem Res (2013) 22: 3485-3496 |
| Peroxisome proliferator-activated receptor-γ/Peroxisome proliferator-activated receptor gamma in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2459] [GtoPdb: 595] [UniProtKB: P37238] | ||||||||
| ChEMBL | Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay | B | 4.6 | pEC50 | 24900 | nM | EC50 | J Nat Prod (2014) 77: 1594-1600 [PMID:24955889] |
| ABCB1/P-glycoprotein 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4302] [GtoPdb: 768] [UniProtKB: P08183] | ||||||||
| ChEMBL | Binding affinity to ABCB1 nucleotide binding domain 2 | B | 5 | pKd | 10000 | nM | Kd | Eur J Med Chem (2011) 46: 4078-4088 [PMID:21723648] |
| ChEMBL | Negative allosteric modulator activity at P-gp in human LCC6MDR cells overexpressing P-gp assessed as reversal of P-gp mediated paclitaxel resistance activity incubated for 5 days by MTS assay | B | 5 | pEC50 | >10000 | nM | EC50 | J Med Chem (2023) 66: 6160-6183 [PMID:37098275] |
| Plasmodium falciparum (target type: ORGANISM) [ChEMBL: CHEMBL364] | ||||||||
| ChEMBL | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum NF54 | F | 4.76 | pIC50 | 17400 | nM | IC50 | J Med Chem (2006) 49: 3345-3353 [PMID:16722653] |
| ChEMBL | Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR green assay | F | 4.8 | pIC50 | 15848.93 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
| ChEMBL | Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR green assay | F | 4.9 | pIC50 | 12589.25 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
| ChEMBL | Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR green assay | F | 4.9 | pIC50 | 12589.25 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
| ChEMBL | Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR green assay | F | 5 | pIC50 | 10000 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
| ChEMBL | Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR green assay | F | 5 | pIC50 | 10000 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
| ChEMBL | Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR green assay | F | 5 | pIC50 | 10000 | nM | IC50 | Nat Chem Biol (2009) 5: 765-771 [PMID:19734910] |
| poly(ADP-ribose) polymerase 1/Poly [ADP-ribose] polymerase-1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3105] [GtoPdb: 2771] [UniProtKB: P09874] | ||||||||
| ChEMBL | Inhibition of human recombinant ARTD1 by fluorescence assay | B | 4 | pIC50 | 100000 | nM | IC50 | J Med Chem (2013) 56: 3507-3517 [PMID:23574272] |
| proteasome 20S subunit beta 5/Proteasome Macropain subunit MB1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4662] [GtoPdb: 2406] [UniProtKB: P28074] | ||||||||
| ChEMBL | Inhibition of chymotrypsin-like activity of purified human 20S proteasome expressed in human Jurkat cells assessed as decrease in AMC hydrolysis using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 2 hrs by fluorescence based method | B | 5.74 | pIC50 | 1800 | nM | IC50 | Eur J Med Chem (2019) 167: 291-311 [PMID:30776692] |
| ChEMBL | Inhibition of chymotrypsin-like activity of human 26S proteasome in human Jurkat cells assessed as decrease in AMC hydrolysis using Z-Gly-Gly-Leu-AMC as substrate after 24 hrs by fluorescence based method | B | 6 | pIC50 | 1000 | nM | IC50 | Eur J Med Chem (2019) 167: 291-311 [PMID:30776692] |
| Protein kinase Pfmrk in Plasmodium falciparum (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4090] [UniProtKB: P90584] | ||||||||
| ChEMBL | Inhibition of Plasmodium falciparum cyclin-dependent kinase | B | 5.15 | pIC50 | 7000 | nM | IC50 | J Med Chem (2004) 47: 5418-5426 [PMID:15481979] |
| pyruvate kinase M1/2/Pyruvate kinase isozymes M1/M2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1075189] [GtoPdb: 3006] [UniProtKB: P14618] | ||||||||
| ChEMBL | Allosteric inhibition of PKM2 (unknown origin) assessed as oxidation of beta-NADH per minute | B | 6 | pIC50 | 990 | nM | IC50 | J Med Chem (2022) 65: 1171-1205 [PMID:34726055] |
| ChEMBL | Inhibition of recombinant PKM2 (unknown origin) Asp177, Asp178, Asn75, Ile51, Gly128, Hie78, Lys367 residues | B | 6 | pIC50 | 990 | nM | IC50 | J Med Chem (2022) 65: 1171-1205 [PMID:34726055] |
| ChEMBL | Inhibition of PKM2 (unknown origin) | B | 6 | pIC50 | 990 | nM | IC50 | RSC Med Chem (2021) 12: 1121-1141 [PMID:34355179] |
| Replicase polyprotein 1ab in Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC) (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4295557] [UniProtKB: K9N7C7] | ||||||||
| ChEMBL | MERS_3CL Pro protease inhibition IC50 by FRET kind of response from peptide substrate | F | 5 | pIC50 | >10000 | nM | IC50 | Identification of inhibitors of SARS-Cov2 M-Pro enzymatic activity using a small molecule repurposing screen |
| CoV Replicase polyprotein 1ab/CoV RNA-dependent RNA polymerase/CoV Non-structural protein 15/CoV Non-structural protein 13/Replicase polyprotein 1ab in Severe acute respiratory syndrome coronavirus 2 (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4523582] [GtoPdb: 3125, 3139, 3206, 3261] [UniProtKB: P0DTD1] | ||||||||
| ChEMBL | SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate | F | 5.52 | pIC50 | 3020 | nM | IC50 | Identification of inhibitors of SARS-Cov2 M-Pro enzymatic activity using a small molecule repurposing screen |
| Pim-1 proto-oncogene, serine/threonine kinase/Serine/threonine-protein kinase PIM1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2147] [GtoPdb: 2158] [UniProtKB: P11309] | ||||||||
| ChEMBL | Inhibition of PIM1 kinase | B | 0.03 | pIC50 | 0.03 | uM | -Log IC50 | Bioorg Med Chem (2007) 15: 6463-6473 [PMID:17637507] |
| TRPC5/Short transient receptor potential channel 5 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1250411] [GtoPdb: 490] [UniProtKB: Q9UL62] | ||||||||
| ChEMBL | Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in gadolinium-induced calcium entry after 30 mins by fluo-4 dye based fluorescence assay | B | 5 | pIC50 | >10000 | nM | IC50 | J Med Chem (2019) 62: 7589-7602 [PMID:30943030] |
| Sialidase in Clostridium perfringens (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5189] [UniProtKB: P10481] | ||||||||
| ChEMBL | Inhibition of Clostridium perfringens neuraminidase by fluorimetry | B | 4.76 | pIC50 | 17400 | nM | IC50 | Bioorg Med Chem (2009) 17: 2744-2750 [PMID:19285413] |
| ChEMBL | Inhibition of Clostridium perfringens neuraminidase | B | 4.76 | pIC50 | 17400 | nM | IC50 | Bioorg Med Chem (2009) 17: 6816-6823 [PMID:19729316] |
| Organic cation transporter 1/Solute carrier family 22 member 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5685] [GtoPdb: 1019] [UniProtKB: O15245] | ||||||||
| ChEMBL | Inhibition of OCT1(unknown origin)-mediated ASP+ uptake in HEK293 cells expressing OCT1 using ASP+ as substrate incubated for 5 mins | B | 4.41 | pIC50 | 38880 | nM | IC50 | J Nat Prod (2023) 86: 191-198 [PMID:36563333] |
| Organic cation transporter 2/Solute carrier family 22 member 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1743122] [GtoPdb: 1020] [UniProtKB: O15244] | ||||||||
| ChEMBL | Inhibition of OCT2(unknown origin)-mediated ASP+ uptake in HEK293 cells expressing OCT2 using ASP+ as substrate incubated for 5 mins | B | 4.51 | pIC50 | 30860 | nM | IC50 | J Nat Prod (2023) 86: 191-198 [PMID:36563333] |
| OATP2B1/Solute carrier organic anion transporter family member 2B1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1743124] [GtoPdb: 1224] [UniProtKB: O94956] | ||||||||
| ChEMBL | Inhibition of human OATP2B1 expressed in Flp-In-CHO cells assessed as inhibition of OATP2B1 mediated DBF uptake using DBF as fluorescent substrate incubated for 2 mins by BCA assay | B | 4.74 | pIC50 | 18197.01 | nM | IC50 | RSC Med Chem (2023) 14: 890-898 [PMID:37252098] |
| ChEMBL | Inhibition of human OATP2B1 expressed in Flp-In-CHO cells assessed as inhibition of OATP2B1 mediated DBF uptake using DBF as fluorescent substrate incubated for 2 mins by BCA assay | B | 4.74 | pIC50 | 18100 | nM | IC50 | RSC Med Chem (2023) 14: 890-898 [PMID:37252098] |
| tankyrase/Tankyrase-1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL6164] [GtoPdb: 3108] [UniProtKB: O95271] | ||||||||
| ChEMBL | Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid residues) by fluorescence assay | B | 5.5 | pIC50 | 3162.28 | nM | IC50 | J Med Chem (2013) 56: 3507-3517 [PMID:23574272] |
| ChEMBL | Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid residues) by fluorescence assay | B | 5.51 | pIC50 | 3100 | nM | IC50 | J Med Chem (2013) 56: 3507-3517 [PMID:23574272] |
| tankyrase 2/Tankyrase-2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL6154] [GtoPdb: 3109] [UniProtKB: Q9H2K2] | ||||||||
| ChEMBL | Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residues) expressed in Escherichia coli Rosetta2 (DE3) by fluorescence assay | B | 5.53 | pIC50 | 2951.21 | nM | IC50 | J Med Chem (2013) 56: 3507-3517 [PMID:23574272] |
| ChEMBL | Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residues) expressed in Escherichia coli Rosetta2 (DE3) by fluorescence assay | B | 5.54 | pIC50 | 2900 | nM | IC50 | J Med Chem (2013) 56: 3507-3517 [PMID:23574272] |
| transthyretin/Transthyretin in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3194] [GtoPdb: 2851] [UniProtKB: P02766] | ||||||||
| GtoPdb | - | - | 6.6 | pKd | 250 | nM | Kd | J Med Chem (2015) 58: 6507-15 [PMID:26214366] |
| ChEMBL | Binding affinity to TTR (unknown origin) by isothermal titration calorimetric analysis | B | 6.6 | pKd | 250 | nM | Kd | J Med Chem (2015) 58: 6507-6515 [PMID:26214366] |
| ChEMBL | Binding affinity to TTR in human plasma assessed as protein stabilization preincubated for 1 hr followed by urea-mediated denaturation by Western blot analysis | B | 4.74 | pIC50 | 18000 | nM | IC50 | J Med Chem (2015) 58: 6507-6515 [PMID:26214366] |
| ChEMBL | FP Assay: The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of TTR. The FP assay was performed in 384-well plate using very low concentration of probe 5 (1.5 nM) and TTR (50 nM) in a 10 μL assay volume. A detergent (0.01% Triton-X100) was added to the assay buffer to avoid any false positive hits from promiscuous, aggregate-based inhibitors. The assay demonstrated robust performance, with a very good dynamic range (−70-230 mP) and a Z′ factor in the range of 0.57-0.78 (FIGS. 4A and 4B). "Hits" were defined as compounds that resulted in at least 50% decrease in fluorescence polarization and demonstrated relative fluorescence between 70 and 130%. Many fluorescence quenchers and enhancers having less than 70% and greater than 130% total fluorescence relative to a control, respectively, were excluded from the hit list. 200 compounds were designated as positive hits (0.167% hit rate). | B | 6.19 | pIC50 | 653 | nM | IC50 | US-8877795-B2. Identification of stabilizers of multimeric proteins (2014) |
| fms related receptor tyrosine kinase 3/Tyrosine-protein kinase receptor FLT3 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1974] [GtoPdb: 1807] [UniProtKB: P36888] | ||||||||
| ChEMBL | Inhibition of recombinant FLT3 (unknown origin) by TR-FRET assay | B | 5.84 | pIC50 | 1450 | nM | IC50 | Bioorg Med Chem Lett (2013) 23: 1768-1770 [PMID:23411073] |
| spleen associated tyrosine kinase/Tyrosine-protein kinase SYK in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2599] [GtoPdb: 2230] [UniProtKB: P43405] | ||||||||
| ChEMBL | Inhibition of SYK | B | 5.38 | pIC50 | 4200 | nM | IC50 | J Med Chem (2012) 55: 3614-3643 [PMID:22257213] |
| ChEMBL | Inhibition of GST-tagged human SYK expressed in Sf21 cells measured after 1 hrs in presence of ATP | B | 5.38 | pIC50 | 4200 | nM | IC50 | Bioorg Med Chem (2023) 96: 117514-117514 [PMID:37984216] |
| ChEMBL | Inhibition of SYK in human mast cells assessed as reduction in mast cell degranulation | B | 5.52 | pEC50 | 3000 | nM | EC50 | J Med Chem (2012) 55: 3614-3643 [PMID:22257213] |
| ChEMBL | Inhibition of SYK-mediated human Mast cell degranulation assessed as tryptase release measured after 90 mins by fluorescence based assay | B | 5.52 | pEC50 | 3000 | nM | EC50 | Bioorg Med Chem (2023) 96: 117514-117514 [PMID:37984216] |
| xanthine dehydrogenase/Xanthine dehydrogenase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1929] [GtoPdb: 2646] [UniProtKB: P47989] | ||||||||
| ChEMBL | Inhibition of xanthine oxidase (unknown origin) | B | 6.28 | pKi | 520 | nM | Ki | Eur J Med Chem (2014) 84: 206-239 [PMID:25019478] |
| ChEMBL | Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis | B | 5.49 | pIC50 | 3200 | nM | IC50 | Bioorg Med Chem Lett (2015) 25: 2778-2781 [PMID:26022844] |
| ChEMBL | Inhibition of xanthine oxidase assessed as decrease in uric acid production by spectrophotometry | B | 6.15 | pIC50 | 700 | nM | IC50 | J Nat Prod (1998) 61: 71-76 [PMID:9461655] |
| Xanthine dehydrogenase in Bovine (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3649] [UniProtKB: P80457] | ||||||||
| ChEMBL | Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method | B | 4.99 | pIC50 | 10210 | nM | IC50 | Eur J Med Chem (2017) 131: 14-28 [PMID:28286211] |
| ChEMBL | Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 3 hrs followed by substrate addition by UV-Vis spectrophotometric assay | B | 5.45 | pIC50 | 3570 | nM | IC50 | Eur J Med Chem (2017) 135: 491-516 [PMID:28478180] |
| CYP1A1 in Human [GtoPdb: 1318] [UniProtKB: P04798] | ||||||||
| GtoPdb | - | - | 6.41 | pKi | 390 | nM | Ki | Bioorg Med Chem (2011) 19: 2842-9 [PMID:21482471] |
ChEMBL data shown on this page come from version 34:
Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR. (2024). The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res., 52(D1). DOI: 10.1093/nar/gkad1004. [EPMCID:10767899] [PMID:37933841]
Davies M, Nowotka M, Papadatos G, Dedman N, Gaulton A, Atkinson F, Bellis L, Overington JP. (2015) 'ChEMBL web services: streamlining access to drug discovery data and utilities.' Nucleic Acids Res., 43(W1). DOI: 10.1093/nar/gkv352. [EPMCID:25883136]
