cimetidine [Ligand Id: 1231] activity data from GtoPdb and ChEMBL
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| ChEMBL ligand: CHEMBL30 (Acid-eze, Aciloc, Acinil, Acitak 200, Acitak 400, Acitak 800, Brumetadina, Brumetidina, Cimal, Cimetidine, Cimetidinum, Dyspamet, Galenamet, Gastromet, Kentamet, NSC-335308, Peptimax 200, Peptimax 400, Peptimax 800, SKF-92334, Stomedine, Tagadine, Tagamet, Tagamet 100, Tagamet hb, Tagamet hb 200, Ulcedin, Ulcimet, Ulcomedina, Ultec, Valmagen, Zita) |
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| DB | Assay description | Assay Type | Standard value | Standard parameter | Original value | Original units | Original parameter | Reference |
|---|---|---|---|---|---|---|---|---|
| CYP3A4/Cytochrome P450 3A4 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL340] [GtoPdb: 1337] [UniProtKB: P08684] | ||||||||
| ChEMBL | null: A commercially available P450-GLO Assay kit (Promega Corporation, Madison Wis.) is used to screen various compounds for CYP3A4A inhibition activity. CYP3A4A is thought to be one of the primary CYP isoforms responsible for retinoic acid metabolism in the skin. Three benchmark agents, liarozole, climbazole, and ketoconazole, were assessed for CYP3A4 inhibition to confirm that the inhibition activity (the IC50 for CYP3A4 inhibition) measured by the assay corresponds to the activity reported by the published literature. The results show that the substituted azole compounds having the specific structure set forth herein are CYP inhibitors, and thus function as RAMBAs. | B | 5 | pIC50 | >10000 | nM | IC50 | US-9138393-B2. Cosmetic compositions containing substituted azole and methods for improving the appearance of aging skin (2015) |
| ChEMBL | In vitro CYP3A4 Inhibition Assay: Cytochrome P450 is a large and diverse group of enzymes that catalyze the oxidation of organic substances. Some members of the CYP family contribute to the elimination of ATRA by catalyzing its 4-hydroxylation in the mammalian liver and skin, including that of humans as well as swine. Applicant evaluated the potential RAMBA activity of several azoles using pig liver microsomes, a rich source of CYP activity, comprising many different CYP 450 isoforms. Therefore, this approach, while a reasonable way to assess CYP inhibitors with broad activities may or may not be the best way to discover RAMBAs with selectivity for the skin, which has a much more narrow complement of CYP expression. As understanding in this area has progressed, a more specific CYP inhibition assay can be used to provide better predictivity of activity in human skin. Nevertheless, this assay may still be used as a general predictor of overall CYP activity. | B | 5 | pIC50 | >10000 | nM | IC50 | US-9144538-B2. Cosmetic compositions containing substituted azole and methods for alleviating the signs of photoaged skin (2015) |
| H2 receptor/Histamine H2 receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1941] [GtoPdb: 263] [UniProtKB: P25021] | ||||||||
| ChEMBL | DRUGMATRIX: Histamine H2 radioligand binding (ligand: [125I] Aminopotentidine) | B | 5.27 | pKi | 5431 | nM | Ki | DrugMatrix in vitro pharmacology data |
| ChEMBL | Displacement of [125I]APT from human recombinant histamine H2 receptor expressed in CHO cells after 120 mins by scintillation counting | B | 6.31 | pKi | 490 | nM | Ki | J Med Chem (2017) 60: 349-361 [PMID:27997171] |
| ChEMBL | Displacement of radiolabeled cimetidine from human histamine H2 receptor | B | 6.77 | pKi | 170 | nM | Ki | J Med Chem (2008) 51: 7094-7098 [PMID:18983139] |
| GtoPdb | - | - | 6.85 | pKi | 140 | nM | Ki | Eur J Med Chem (2013) 63: 85-94 [PMID:23466604] |
| ChEMBL | Binding affinity to human histamine H2 receptor by radioligand displacement assay | B | 6.85 | pKi | 140 | nM | Ki | Eur J Med Chem (2013) 63: 85-94 [PMID:23466604] |
| ChEMBL | Displacement of [3H]Cimetidine from histamine H2 receptor (unknown origin) | B | 7.15 | pKi | 70.79 | nM | Ki | Bioorg Med Chem Lett (2014) 24: 576-579 [PMID:24365159] |
| ChEMBL | Displacement of [3H]Cimetidine from histamine H2 receptor (unknown origin) | B | 7.15 | pKi | 70 | nM | Ki | Bioorg Med Chem Lett (2014) 24: 576-579 [PMID:24365159] |
| ChEMBL | DRUGMATRIX: Histamine H2 radioligand binding (ligand: [125I] Aminopotentidine) | B | 5.26 | pIC50 | 5523 | nM | IC50 | DrugMatrix in vitro pharmacology data |
| ChEMBL | Displacement of [125I]APT from human recombinant H2 receptor expressed in CHO cells measured after 120 mins by scintillation counting method | B | 6 | pIC50 | 1000 | nM | IC50 | Bioorg Med Chem (2017) 25: 471-482 [PMID:27876250] |
| ChEMBL | Displacement of [125I]APT from human recombinant histamine H2 receptor expressed in CHO cells | B | 6 | pIC50 | 1000 | nM | IC50 | Bioorg Med Chem (2016) 24: 1793-1810 [PMID:26988801] |
| ChEMBL | Inhibition of histamine H2 receptor | B | 6.11 | pIC50 | 781 | nM | IC50 | J Med Chem (2008) 51: 4150-4169 [PMID:18588282] |
| ChEMBL | Displacement of [125I]APT from human recombinant histamine H2 receptor expressed in CHO cells after 120 mins by scintillation counting | B | 6.3 | pIC50 | 500 | nM | IC50 | J Med Chem (2017) 60: 349-361 [PMID:27997171] |
| ChEMBL | Binding affinity to human histamine H2 receptor by radioligand displacement assay | B | 6.57 | pIC50 | 270 | nM | IC50 | Bioorg Med Chem (2013) 21: 2764-2771 [PMID:23582449] |
| ChEMBL | Displacement of radiolabeled cimetidine from human histamine H2 receptor | B | 6.74 | pIC50 | 180 | nM | IC50 | J Med Chem (2008) 51: 7094-7098 [PMID:18983139] |
| ChEMBL | Binding affinity to human histamine H2 receptor by radioligand displacement assay | B | 6.85 | pIC50 | 140 | nM | IC50 | Eur J Med Chem (2013) 63: 85-94 [PMID:23466604] |
| H2 receptor/Histamine H2 receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4654] [GtoPdb: 263] [UniProtKB: P25102] | ||||||||
| ChEMBL | Antagonistic activity for inhibition of histamine H2 receptor from anesthetized rats | F | 6.6 | pKd | 251.19 | nM | Kd | Bioorg Med Chem Lett (1996) 6: 1421-1426 |
| ChEMBL | Antagonistic activity by inhibition histamine H2 receptor from rats. | F | 6.6 | pKd | 251.19 | nM | Kd | Bioorg Med Chem Lett (1996) 6: 1427-1430 |
| GtoPdb | - | - | 5.9 | pKi | - | - | - | Br J Pharmacol (1997) 122: 867-74 [PMID:9384502] |
| Histamine H2 receptor in Guinea pig (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2882] [UniProtKB: P47747] | ||||||||
| ChEMBL | Histamine H2 receptor antagonistic activity on the isolated spontaneously beating guinea pig right atrium | F | 6 | pKd | 1000 | nM | Kd | Bioorg Med Chem Lett (2003) 13: 1717-1720 [PMID:12729649] |
| ChEMBL | Antagonistic activity against Histamine H2 receptor expressed as the charge of receptor sensitivity was determined at pH 7.0 | F | 6.02 | pKd | 954.99 | nM | Kd | J Med Chem (1987) 30: 208-211 [PMID:3806596] |
| ChEMBL | Antagonistic activity against Histamine H2 receptor expressed as the charge of receptor sensitivity was determined at pH 7.4 | F | 6.4 | pKd | 398.11 | nM | Kd | J Med Chem (1987) 30: 208-211 [PMID:3806596] |
| ChEMBL | Antagonistic activity against Histamine H2 receptor expressed as the charge of receptor sensitivity was determined at pH 7.8 | F | 6.43 | pKd | 371.54 | nM | Kd | J Med Chem (1987) 30: 208-211 [PMID:3806596] |
| ChEMBL | In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria. | B | 6.58 | pKd | 263.03 | nM | Kd | J Med Chem (1992) 35: 2446-2451 [PMID:1352351] |
| ChEMBL | Evaluated in vitro for Histamine H2 receptor inhibition using the dimaprit stimulated chronotropic response of the guinea pig atrium | B | 6.3 | pKi | 501.19 | nM | Ki | J Med Chem (1983) 26: 140-144 [PMID:6131129] |
| ChEMBL | In vitro inhibition of Histamine H2 receptor by measuring its ability to block the histamine-stimulated adenylate cyclase of guinea pig hippocampal homogenate | B | 6.3 | pKi | 501.19 | nM | Ki | J Med Chem (1982) 25: 207-210 [PMID:6121913] |
| ChEMBL | Inhibition of [125I]APT binding to H2 receptors in guinea pig cerebral membranes. | B | 6.52 | pKi | 302 | nM | Ki | J Med Chem (1992) 35: 2231-2238 [PMID:1613748] |
| ChEMBL | Inhibition of guinea pig histamine H2 receptor | B | 5.99 | pIC50 | 1020 | nM | IC50 | Bioorg Med Chem (2010) 18: 7675-7699 [PMID:20875743] |
| Multidrug and toxin extrusion/Multidrug and toxin extrusion protein 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1743126] [GtoPdb: 1216] [UniProtKB: Q96FL8] | ||||||||
| GtoPdb | - | - | 6 | pKi | 1100 | nM | Ki | J Pharmacol Exp Ther (2009) 329: 185-91 [PMID:19164462] |
| ChEMBL | Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay | B | 5.92 | pIC50 | 1200 | nM | IC50 | J Med Chem (2013) 56: 781-795 [PMID:23241029] |
| ABCB1/P-glycoprotein 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4302] [GtoPdb: 768] [UniProtKB: P08183] | ||||||||
| ChEMBL | Inhibition of P-glycoprotein using calcein-AM assay transfected in porcine PBCEC | F | 4.3 | pIC50 | >50000 | nM | IC50 | J Med Chem (2003) 46: 1716-1725 [PMID:12699389] |
| ChEMBL | Inhibition of P-glycoprotein, human L-MDR1 expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay | F | 4.3 | pIC50 | >50000 | nM | IC50 | J Med Chem (2003) 46: 1716-1725 [PMID:12699389] |
| ChEMBL | TP_TRANSPORTER: inhibition of Calcein-AM efflux in MDR1-expressing LLC-PK1 cells | F | 4.3 | pIC50 | >50000 | nM | IC50 | J Med Chem (2003) 46: 1716-1725 [PMID:12699389] |
| P-glycoprotein 1 in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3467] [UniProtKB: P06795] | ||||||||
| ChEMBL | Inhibition of P-glycoprotein, mouse L-mdr1b expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay | F | 4.3 | pIC50 | >50000 | nM | IC50 | J Med Chem (2003) 46: 1716-1725 [PMID:12699389] |
| ChEMBL | TP_TRANSPORTER: inhibition of Calcein-AM efflux in Mdr1b-expressing LLC-PK1 cells | F | 4.3 | pIC50 | >50000 | nM | IC50 | J Med Chem (2003) 46: 1716-1725 [PMID:12699389] |
| ABCB1/P-glycoprotein 3 in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2573] [GtoPdb: 768] [UniProtKB: P21447] | ||||||||
| ChEMBL | Inhibition of P-glycoprotein, mouse L-mdr1a expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay | F | 4.3 | pIC50 | >50000 | nM | IC50 | J Med Chem (2003) 46: 1716-1725 [PMID:12699389] |
| ChEMBL | TP_TRANSPORTER: inhibition of Calcein-AM efflux in Mdr1a-expressing LLC-PK1 cells | F | 4.3 | pIC50 | >50000 | nM | IC50 | J Med Chem (2003) 46: 1716-1725 [PMID:12699389] |
| Plasmodium falciparum (target type: ORGANISM) [ChEMBL: CHEMBL364] | ||||||||
| ChEMBL | DNDI: Malaria in Vitro, 72 hour | F | 4.54 | pIC50 | 29170 | nM | IC50 | Antiprotozoal Activity Profiling of Approved Drugs: A Starting Point toward Drug Repositioning |
| ChEMBL | Antiplasmodial activity against Plasmodium falciparum 3D7 infected in RBCs by firefly luciferase reporter gene assay | F | 4.64 | pIC50 | >22750 | nM | IC50 | Antimicrob Agents Chemother (2010) 54: 3597-3604 [PMID:20547797] |
| 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] |
| ATP4A/ATP4B/Potassium-transporting ATPase in Human (target type: PROTEIN COMPLEX) [ChEMBL: CHEMBL2095173] [GtoPdb: 849, 851] [UniProtKB: P20648, P51164] | ||||||||
| ChEMBL | Antisecretory activity evaluated by the inhibition of 14C -AP uptake in isolated rabbit parietal cells stimulated by dibutyryl cyclic adenosine 3', 5' -monophosphate (dcAMP) | F | 4 | pIC50 | >100000 | nM | IC50 | J Med Chem (1988) 31: 1778-1785 [PMID:2842503] |
| ChEMBL | Antisecretory activity evaluated by the inhibition of 14C -AP uptake in isolated rabbit parietal cells stimulated by exogenous histamine | F | 6.09 | pIC50 | 820 | nM | IC50 | J Med Chem (1988) 31: 1778-1785 [PMID:2842503] |
| Organic cation transporter 1/Solute carrier family 22 member 1 in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2073664] [GtoPdb: 1019] [UniProtKB: O08966] | ||||||||
| ChEMBL | TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 1 uM) in Xenopus laevis oocytes | F | 6.23 | pIC50 | 590 | nM | IC50 | Biochem Biophys Res Commun (2002) 296: 644-650 [PMID:12176030] |
| Organic cation transporter 1/Solute carrier family 22 member 1 in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2073670] [GtoPdb: 1019] [UniProtKB: Q63089] | ||||||||
| ChEMBL | TP_TRANSPORTER: inhibition of TEA uptake (basolateral to cell) in OCT1-expressing MDCK cells | F | 5.24 | pKi | 5700 | nM | Ki | J Pharmacol Exp Ther (1998) 287: 800-805 [PMID:9808712] |
| Organic cation transporter 2/Solute carrier family 22 member 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1743122] [GtoPdb: 1020] [UniProtKB: O15244] | ||||||||
| ChEMBL | TP_TRANSPORTER: inhibition of TEA uptake in OCT2 expressing oocytes | F | 4.24 | pKi | 57000 | nM | Ki | Eur J Pharmacol (2004) 503: 25-30 [PMID:15496291] |
| Organic cation transporter 2/Solute carrier family 22 member 2 in Mouse (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2073662] [GtoPdb: 1020] [UniProtKB: O70577] | ||||||||
| ChEMBL | TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 1 uM) in Xenopus laevis oocytes | F | 5.1 | pIC50 | 8000 | nM | IC50 | Biochem Biophys Res Commun (2002) 296: 644-650 [PMID:12176030] |
| Organic cation transporter 2/Solute carrier family 22 member 2 in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1770032] [GtoPdb: 1020] [UniProtKB: Q9R0W2] | ||||||||
| ChEMBL | TP_TRANSPORTER: inhibition of TEA uptake (basolateral to cell) in OCT2-expressing MDCK cells | F | 5.03 | pKi | 9400 | nM | Ki | J Pharmacol Exp Ther (1998) 287: 800-805 [PMID:9808712] |
| Organic anion transporter 3/Solute carrier family 22 member 8 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1641348] [GtoPdb: 1027] [UniProtKB: Q8TCC7] | ||||||||
| ChEMBL | TP_TRANSPORTER: inhibition of E1S uptake in OAT3 expressing oocytes | F | 4.28 | pKi | 53000 | nM | Ki | Eur J Pharmacol (2004) 503: 25-30 [PMID:15496291] |
| ChEMBL | TP_TRANSPORTER: inhibition of ES uptake (ES: 50nM) in hOAT3-expressing S2 cells | F | 4.03 | pIC50 | 92400 | nM | IC50 | J Pharmacol Sci (2004) 94: 197-202 [PMID:14978359] |
| Organic anion transporter 3/Solute carrier family 22 member 8 in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2073666] [GtoPdb: 1027] [UniProtKB: Q9R1U7] | ||||||||
| ChEMBL | TP_TRANSPORTER: inhibition of PCG uptake in OAT3-expressing LLC-PK1 cells | F | 4.33 | pKi | 46800 | nM | Ki | Mol Pharmacol (2002) 61: 982-988 [PMID:11961115] |
| Plasma membrane monoamine transporter in Human [GtoPdb: 1120] [UniProtKB: Q7RTT9] | ||||||||
| GtoPdb | - | - | 3.3 | pKi | >500000 | nM | Ki |
Mol Pharmacol (2005) 68: 1397-407 [PMID:16099839]; Clin Pharmacol Ther (2016) 100: 489-499 [PMID:27506881] |
| MATE2 in Human [GtoPdb: 1217] [UniProtKB: Q86VL8] | ||||||||
| GtoPdb | - | - | 5.1 | pKi | 7300 | nM | Ki | J Pharmacol Exp Ther (2009) 329: 185-91 [PMID:19164462] |
ChEMBL data shown on this page come from version 33:
Mendez D, Gaulton A, Bento AP, Chambers J, De Veij M, Félix E, Magariños MP, Mosquera JF, Mutowo P, Nowotka M, Gordillo-Marañón M, Hunter F, Junco L, Mugumbate G, Rodriguez-Lopez M, Atkinson F, Bosc N, Radoux CJ, Segura-Cabrera A, Hersey A, Leach AR. (2019) 'ChEMBL: towards direct deposition of bioassay data' Nucleic Acids Res., 47(D1). DOI: 10.1093/nar/gky1075. [EPMCID:30398643]
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]
