cimetidine [Ligand Id: 1231] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL30 (Tagamet, NSC-335308, Tagadine, Acitak 200, Brumetadina, Peptimax 400, Acitak 400, Tagamet 100, Tagamet hb, Galenamet, Dyspamet, Zita, Tagamet hb 200, Peptimax 200, Peptimax 800, Cimetidine, SKF-92334, Ultec, Valmagen, Acitak 800, Acid-eze, Kentamet)
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  • H2 receptor/Histamine H2 receptor in Human [ChEMBL: CHEMBL1941] [GtoPdb: 263] [UniProtKB: P25021]
  • H2 receptor/Histamine H2 receptor in Rat [ChEMBL: CHEMBL4654] [GtoPdb: 263] [UniProtKB: P25102]
  • Histamine H2 receptor in Guinea pig [ChEMBL: CHEMBL2882] [UniProtKB: P47747]
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  • Multidrug and toxin extrusion/Multidrug and toxin extrusion protein 1 in Human [ChEMBL: CHEMBL1743126] [GtoPdb: 1216] [UniProtKB: Q96FL8]
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  • Organic cation transporter 1/Solute carrier family 22 member 1 in Mouse [ChEMBL: CHEMBL2073664] [GtoPdb: 1019] [UniProtKB: O08966]
  • Organic cation transporter 1/Solute carrier family 22 member 1 in Rat [ChEMBL: CHEMBL2073670] [GtoPdb: 1019] [UniProtKB: Q63089]
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  • Organic cation transporter 2/Solute carrier family 22 member 2 in Human [ChEMBL: CHEMBL1743122] [GtoPdb: 1020] [UniProtKB: O15244]
  • Organic cation transporter 2/Solute carrier family 22 member 2 in Mouse [ChEMBL: CHEMBL2073662] [GtoPdb: 1020] [UniProtKB: O70577]
  • Organic cation transporter 2/Solute carrier family 22 member 2 in Rat [ChEMBL: CHEMBL1770032] [GtoPdb: 1020] [UniProtKB: Q9R0W2]
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  • Organic anion transporter 3/Solute carrier family 22 member 8 in Human [ChEMBL: CHEMBL1641348] [GtoPdb: 1027] [UniProtKB: Q8TCC7]
  • Organic anion transporter 3/Solute carrier family 22 member 8 in Rat [ChEMBL: CHEMBL2073666] [GtoPdb: 1027] [UniProtKB: Q9R1U7]
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  • Plasma membrane monoamine transporter in Human [GtoPdb: 1120] [UniProtKB: Q7RTT9]
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  • MATE2 in Human [GtoPdb: 1217] [UniProtKB: Q86VL8]
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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: 849851] [UniProtKB: P20648P51164]
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 28:

Gaulton A, Hersey A, Nowotka M, Bento AP, Chambers J, Mendez D, Mutowo P, Atkinson F, Bellis LJ, CibriƔn-Uhalte E, Davies M, Dedman N, Karlsson A, MagariƱos MP, Overington JP, Papadatos G, Smit I, Leach AR. (2017) 'The ChEMBL database in 2017.' Nucleic Acids Res., 45(D1). DOI: 10.1093/nar/gkw1074. [PMCID:5210557]