xanthine amine congener [Ligand Id: 404] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL273094
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  • A2A receptor/Adenosine A2a receptor in Human [ChEMBL: CHEMBL251] [GtoPdb: 19] [UniProtKB: P29274]
  • A2A receptor/Adenosine A2a receptor in Rat [ChEMBL: CHEMBL302] [GtoPdb: 19] [UniProtKB: P30543]
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  • A2B receptor/Adenosine A2b receptor in Human [ChEMBL: CHEMBL255] [GtoPdb: 20] [UniProtKB: P29275]
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  • A3 receptor/Adenosine A3 receptor in Human [ChEMBL: CHEMBL256] [GtoPdb: 21] [UniProtKB: P0DMS8]
  • A3 receptor/Adenosine A3 receptor in Rat [ChEMBL: CHEMBL3360] [GtoPdb: 21] [UniProtKB: P28647]
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DB Assay description Assay Type Standard value Standard parameter Original value Original units Original parameter Reference
A1 receptor/Adenosine A1 receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL226] [GtoPdb: 18] [UniProtKB: P30542]
GtoPdb - - 7.5 pKd - - - J Med Chem (2009) 52: 2393-406 [PMID:19317449]
ChEMBL The A1-StaR receptor has been purified from membranes in n-decyl-beta-D-maltoside as detergent. Ligands were prepared over a five-fold concentration series and injected in either a multi- or a single-cycle format depending on the kinetic parameters of the ligand. The actual concentrations as well as contact and dissociation times varied between the ligands depended on the kinetics and affinity of the interaction. The data were fitted to a 1:1 interaction model using the kinetics evaluation software from Biacore. B 7.83 pKd 14.68 nM Kd K4DD drug target binding kinetics data
ChEMBL Binding affinity to human adenosine A1 receptor assessed as dissociation constant B 9.77 pKd 0.17 nM Kd J Med Chem (2021) 64: 7156-7178 [PMID:34019396]
ChEMBL Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in human CHO cells incubated for 30 mins by fluorescence polarization binding assay B 4.54 pKi 29100 nM Ki ACS Med Chem Lett (2022) 13: 243-249 [PMID:35178181]
ChEMBL Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis B 7.54 pKi 29.1 nM Ki J Med Chem (2022) 65: 2091-2106 [PMID:35068155]
GtoPdb - - 7.6 pKi - - - J Biol Chem (1994) 269: 32077-84 [PMID:7798201]
ChEMBL Displacement of MRS7416 from recombinant human adenosine receptor A1 expressed in HEK293 cell membranes after 1 hr by FACS analysis B 7.76 pKi 17.2 nM Ki Medchemcomm (2017) 8: 1659-1667 [PMID:29250307]
ChEMBL Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells B 8.05 pKi 9 nM Ki Bioorg Med Chem (2007) 15: 3235-3240 [PMID:17350268]
ChEMBL Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells B 8.05 pKi 9 nM Ki Bioorg Med Chem (2008) 16: 3825-3830 [PMID:18262425]
ChEMBL Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells by scintillation counting B 8.05 pKi 9 nM Ki Bioorg Med Chem (2009) 17: 4280-4284 [PMID:19481943]
ChEMBL Antagonist activity at human adenosine A1 receptor assessed as cAMP level by cell based assay F 8.08 pKi 8.3 nM Ki Bioorg Med Chem Lett (2013) 23: 3427-3433 [PMID:23602401]
ChEMBL Antagonist activity against recombinant human adenosine A1 receptor expressed in HEK293 cells in presence of [125I]IABA radioligand. F 8.17 pKi 6.82 nM Ki J Med Chem (2000) 43: 1165-1172 [PMID:10737749]
Adenosine A1 receptor in Bovine (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4975] [UniProtKB: P28190]
ChEMBL Binding affinity at bovine Adenosine A1 receptor. B 8.89 pKi 1.3 nM Ki J Med Chem (2002) 45: 4875-4887 [PMID:12383013]
ChEMBL Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor from bovine brain cortical membranes B 8.89 pKi 1.3 nM Ki J Med Chem (2000) 43: 2814-2823 [PMID:10956189]
ChEMBL Affinity for Adenosine A1 receptor using [N6-[(3-[125I]-iodo-4-aminophenyl)ethyl]adenosine in calf brain B 9.52 pKi 0.3 nM Ki J Med Chem (1989) 32: 1043-1051 [PMID:2709373]
A1 receptor/Adenosine A1 receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL318] [GtoPdb: 18] [UniProtKB: P25099]
ChEMBL Binding affinity towards rat Adenosine A1 receptor B 8.89 pKi 1.3 nM Ki J Med Chem (2002) 45: 1500-1510 [PMID:11906291]
ChEMBL Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane B 8.92 pKi 1.2 nM Ki J Med Chem (2001) 44: 749-762 [PMID:11262085]
ChEMBL Binding affinity towards adenosine A1 receptor in rat cortical membranes using N6-[3H]cyclohexyladenosine as radioligand B 8.92 pKi 1.2 nM Ki J Med Chem (1992) 35: 3066-3075 [PMID:1501234]
ChEMBL Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes. B 8.92 pKi 1.2 nM Ki J Med Chem (1987) 30: 211-214 [PMID:3806597]
ChEMBL Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane B 8.92 pKi 1.2 nM Ki J Med Chem (1994) 37: 3373-3382 [PMID:7932565]
ChEMBL Binding affinity for adenosine A1 receptor using [3H]- CHA or [3H]- PIA B 8.92 pKi 1.2 nM Ki J Med Chem (1992) 35: 407-422 [PMID:1738138]
ChEMBL Binding affinity towards adenosine A1 receptor in rat cerebral cortical membranes by [3H]cyclohexyladenosine displacement. B 8.92 pKi 1.2 nM Ki J Med Chem (1985) 28: 1334-1340 [PMID:2993622]
ChEMBL Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand. F 8.92 pKi 1.2 nM Ki J Med Chem (2000) 43: 1165-1172 [PMID:10737749]
ChEMBL Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes B 8.92 pKi 1.2 nM Ki J Med Chem (1989) 32: 1873-1879 [PMID:2754711]
ChEMBL Inhibition of (R)-N6-([3H]-phenylisopropyl) adenosine binding to adenosine A1 receptor from rat cortical membranes B 8.92 pKi 1.2 nM Ki J Med Chem (1992) 35: 2342-2345 [PMID:1613758]
ChEMBL Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[3H]-PIA as a radioligand in rat brain. B 8.96 pKi 1.1 nM Ki J Med Chem (1989) 32: 1043-1051 [PMID:2709373]
Adenosine A1 receptor in Guinea pig (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2304404] [UniProtKB: P47745]
ChEMBL Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand B 7.96 pKi 11 nM Ki J Med Chem (1992) 35: 3066-3075 [PMID:1501234]
ChEMBL Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand. B 7.96 pKi 11 nM Ki J Med Chem (1992) 35: 2342-2345 [PMID:1613758]
A2A receptor/Adenosine A2a receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL251] [GtoPdb: 19] [UniProtKB: P29274]
ChEMBL The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltoside as detergent. Ligands were prepared over a five-fold concentration series and injected in either a multi- or a single-cycle format depending on the kinetic parameters of the ligand. The actual concentrations as well as contact and dissociation times varied between the ligands depended on the kinetics and affinity of the interaction. The data were fitted to a 1:1 interaction model using the kinetics evaluation software from Biacore. A minimum of three measurements were recorded for each interaction. B 7.12 pKd 76.29 nM Kd K4DD drug target binding kinetics data
ChEMBL Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips by SPR method B 7.7 pKd 19.95 nM Kd J Med Chem (2011) 54: 4312-4323 [PMID:21661720]
ChEMBL The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltoside as detergent. Then it has been reconstituted into rHDLs membrane discs.Ligands were prepared over a five-fold concentration series and injected in either a multi- or a single-cycle format depending on the kinetic parameters of the ligand. The actual concentrations as well as contact and dissociation times varied between the ligands depended on the kinetics and affinity of the interaction. The data were fitted to a 1:1 interaction model using the kinetics evaluation software from Biacore. A minimum of three measurements were recorded for each interaction. B 7.73 pKd 18.46 nM Kd K4DD drug target binding kinetics data
ChEMBL Displacement of [3H] 4-2-7-amino-2-2-furyl1,2,4 triazolo2,3-a1,3,5triazin-5-ylaminoethyl phenol from human adenosine A2A receptor expressed in human HeLa cells incubated for 30 mins by fluorescence polarization binding assay B 6 pKi 1000 nM Ki ACS Med Chem Lett (2022) 13: 243-249 [PMID:35178181]
ChEMBL Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor form bovine brain striatal membranes B 7.2 pKi 63 nM Ki J Med Chem (2000) 43: 2814-2823 [PMID:10956189]
ChEMBL Displacement of MRS5346 from C-terminal 10xHis and 1D4-tagged C-terminal-truncated human A2A adenosine receptor (1 to 316 residues) expressed in Pichia pastoris expression system after 1 hr by fluorescence polarization assay B 7.3 pKi 50.1 nM Ki ACS Med Chem Lett (2017) 8: 660-665 [PMID:28626529]
ChEMBL Binding affinity for HA-tagged mutant human Adenosine A2A receptor (V84L), using [3H]CGS-21680 as radioligand expressed in COS-7 cells B 7.34 pKi 45.6 nM Ki J Med Chem (1997) 40: 2588-2595 [PMID:9258366]
ChEMBL Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips by SPR method B 7.6 pKi 25.12 nM Ki J Med Chem (2011) 54: 4312-4323 [PMID:21661720]
ChEMBL Antagonist activity against recombinant human adenosine A2A receptor expressed in HEK293 cells in presence of [125I]iodo-ZM-241385 radioligand. F 7.74 pKi 18.4 nM Ki J Med Chem (2000) 43: 1165-1172 [PMID:10737749]
ChEMBL Binding affinity for HA-tagged mutant human Adenosine A2A receptor (H250N) using [3H]-CGS-21,680 as radioligand expressed in COS-7 cells B 7.81 pKi 15.6 nM Ki J Med Chem (1997) 40: 2588-2595 [PMID:9258366]
ChEMBL Binding affinity for HA-tagged wild type human Adenosine A2A receptor (WT) using [3H]CGS-21680 as radioligand expressed in COS-7 cells B 8.1 pKi 7.89 nM Ki J Med Chem (1997) 40: 2588-2595 [PMID:9258366]
ChEMBL Antagonist activity at human adenosine A2A receptor assessed as cAMP level by cell based assay F 8.24 pKi 5.8 nM Ki Bioorg Med Chem Lett (2013) 23: 3427-3433 [PMID:23602401]
ChEMBL Competitive binding affinity to human adenosine A2A receptor expressed in HEK293 cells after 60 mins by fluorescence polarization assay in presence of MRS5346 B 8.43 pKi 3.7 nM Ki Bioorg Med Chem Lett (2013) 23: 26-36 [PMID:23200243]
GtoPdb - - 9 pKi - - - Naunyn Schmiedebergs Arch Pharmacol (1998) 357: 1-9 [PMID:9459566];
Br J Pharmacol (1997) 121: 353-60 [PMID:9179373]
ChEMBL Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting analysis B 9 pKi 1 nM Ki Bioorg Med Chem Lett (2013) 23: 26-36 [PMID:23200243]
ChEMBL Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis B 9 pKi 1 nM Ki J Med Chem (2022) 65: 2091-2106 [PMID:35068155]
A2A receptor/Adenosine A2a receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL302] [GtoPdb: 19] [UniProtKB: P30543]
ChEMBL Antagonist activity against adenosine A2A receptor in rat striatal membrane in presence of [3H]CGS-21680 radioligand. F 7.2 pKi 63 nM Ki J Med Chem (2000) 43: 1165-1172 [PMID:10737749]
ChEMBL Displacement of [3H]ZM-241385 binding in adenosine A2A receptor of rat striatal membrane B 7.2 pKi 63 nM Ki J Med Chem (2001) 44: 749-762 [PMID:11262085]
ChEMBL Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane B 7.2 pKi 63 nM Ki J Med Chem (1994) 37: 3373-3382 [PMID:7932565]
ChEMBL Binding affinity towards rat Adenosine A2A receptor B 7.2 pKi 63 nM Ki J Med Chem (2002) 45: 1500-1510 [PMID:11906291]
A2B receptor/Adenosine A2b receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL255] [GtoPdb: 20] [UniProtKB: P29275]
ChEMBL Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis B 6.85 pKi 141 nM Ki J Med Chem (2022) 65: 2091-2106 [PMID:35068155]
ChEMBL Binding affinity towards human Adenosine A2B receptor B 7.32 pKi 48 nM Ki J Med Chem (2002) 45: 1500-1510 [PMID:11906291]
ChEMBL Antagonist activity against human A2B adenosine receptor expressed in HEK293 cells uisng [3H]ZM-241385 or [125I]-IABOPX F 8.11 pKi 7.75 nM Ki J Med Chem (2000) 43: 1165-1172 [PMID:10737749]
GtoPdb - - 8.8 pKi - - - Naunyn Schmiedebergs Arch Pharmacol (1998) 357: 1-9 [PMID:9459566];
Mol Pharmacol (1999) 56: 705-13 [PMID:10496952];
Biochem Pharmacol (2001) 61: 657-63 [PMID:11266650];
Mol Pharmacol (2000) 58: 1349-56 [PMID:11093773];
Biochem Pharmacol (2004) 68: 305-12 [PMID:15194002];
Drug Des Discov (1999) 16: 217-26 [PMID:10624567]
GtoPdb - - 7.9 pA2 - - - Br J Pharmacol (1996) 119: 1286-90 [PMID:8937736]
A3 receptor/Adenosine A3 receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL256] [GtoPdb: 21] [UniProtKB: P0DMS8]
ChEMBL Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells incubated for 30 mins by fluorescence polarization binding assay B 4.04 pKi 91900 nM Ki ACS Med Chem Lett (2022) 13: 243-249 [PMID:35178181]
ChEMBL Displacement of CELT-228 from human adenosine A3 receptor expressed in human HeLa cells incubated for 30 mins by fluorescence polarization binding assay B 4.6 pKi 25300 nM Ki ACS Med Chem Lett (2022) 13: 243-249 [PMID:35178181]
ChEMBL Binding affinity at Mutant (H272E) human adenosine A3 receptor expressed in COS-7 cells B 4.7 pKi 20100 nM Ki J Med Chem (2001) 44: 4125-4136 [PMID:11708915]
ChEMBL Binding affinity at wild-type Adenosine A3 receptor expressed in COS-7 cells B 6.96 pKi 110 nM Ki J Med Chem (2001) 44: 4125-4136 [PMID:11708915]
ChEMBL Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells B 6.96 pKi 110 nM Ki J Med Chem (2001) 44: 749-762 [PMID:11262085]
ChEMBL Displacement of [3H]NECA from human A3AR expressed in HeLa cell membrane incubated for 180 mins by microbeta trilux scintillation counter analysis B 7.04 pKi 91.9 nM Ki J Med Chem (2022) 65: 2091-2106 [PMID:35068155]
ChEMBL Binding affinity for human Adenosine A3 receptor B 7.15 pKi 70 nM Ki J Med Chem (2002) 45: 1500-1510 [PMID:11906291]
GtoPdb - - 7.4 pKi - - - Proc Natl Acad Sci USA (1993) 90: 10365-9 [PMID:8234299];
Naunyn Schmiedebergs Arch Pharmacol (1998) 357: 1-9 [PMID:9459566];
Mol Pharmacol (2000) 57: 968-75 [PMID:10779381]
ChEMBL Antagonist activity against human adenosine A3 receptor expressed in HEK cells in presence of [125]IAB-MECA or [125I]IABA radioligand. F 7.59 pKi 25.6 nM Ki J Med Chem (2000) 43: 1165-1172 [PMID:10737749]
ChEMBL Competitive binding affinity to human adenosine A3 receptor expressed in CHO cells after 90 mins by flow cytometric analysis in presence of MRS5449 B 7.7 pKi 19.9 nM Ki Bioorg Med Chem Lett (2013) 23: 26-36 [PMID:23200243]
ChEMBL Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 90 mins by gamma counting analysis B 7.86 pKi 13.8 nM Ki Bioorg Med Chem Lett (2013) 23: 26-36 [PMID:23200243]
A3 receptor/Adenosine A3 receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3360] [GtoPdb: 21] [UniProtKB: P28647]
ChEMBL Displacement of [125I]AB-MECA from membranes of CHO cells stably transfected with the rat adenosine A3 receptor cDNA B 4.54 pKi 29000 nM Ki J Med Chem (1994) 37: 3373-3382 [PMID:7932565]
ChEMBL Ability to displace the specific binding of [3H](R)-PIA to adenosine A3 receptor from rat testis membranes B 6.38 pKi 418 nM Ki J Med Chem (2000) 43: 2814-2823 [PMID:10956189]
GtoPdb - - 7.7 pKi - - - J Biol Chem (1994) 269: 24692-8 [PMID:7929142]
Plasmodium falciparum (target type: ORGANISM) [ChEMBL: CHEMBL364]
ChEMBL Antiplasmodial activity against Plasmodium falciparum 3D7 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 Dd2 after 72 hrs by SYBR green assay F 5 pIC50 10000 nM IC50 Nat Chem Biol (2009) 5: 765-771 [PMID:19734910]

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]