Tan Lab | DSigDB

Gene Set: D1 - Approved - CIMETIDINE

Collection

D1 : Approved

Chemical Name

CIMETIDINE

FDA	NPC	WHO	Indian	Australia	China	Traditional Herbal	Clinical Trail
Approved	Not	Not	Not	Not	Not	Not	Not

Molecular Weight	Hydrogen Bond Donor Count	Hydrogen Bond Acceptor Count	cLogP	Lipinski Rule
252.339 g/mol	3	6	1.37918	True

Structure

InChI

InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)

InChIKey

Links

Gene (9 / 28)

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Source	Type	Unit	Value	Gene	PMID	Other
PubChem		uM		CYP1A2		GI(Protien) :
PubChem	Potency	uM	31.623	CYP2C19	-	GI(Protien) :
PubChem		uM		CYP2C19	-	GI(Protien) :
PubChem		uM		CYP2D6		GI(Protien) :
PubChem		uM		CYP3A4		GI(Protien) :
PubChem		uM		CYP3A4		GI(Protien) :
PubChem	Ki	uM	0.071	HRH2		GI(Protien) :
PubChem	IC50	uM	0.140	HRH2		GI(Protien) :
PubChem	IC50	uM	0.180	HRH2		GI(Protien) :
PubChem	IC50	uM	0.270	HRH2		GI(Protien) :
PubChem	IC50	uM	5.523	HRH2	-	GI(Protien) :
PubChem		uM		HRH2	-	GI(Protien) :
PubChem	Potency	uM	28.184	POLK	-	GI(Protien) :
PubChem	IC50	uM	23.000	SLC22A2		GI(Protien) :
PubChem		uM		SLC22A2		GI(Protien) :
PubChem		uM		SLC22A2		GI(Protien) :
PubChem	IC50	uM	1.200	SLC47A1		GI(Protien) :
PubChem	IC50	uM	5.700	SLC47A1		GI(Protien) :
PubChem	IC50	uM	39.000	SLC47A2		GI(Protien) :
ChEMBL	Inhibition	-		CYP1A2	-	Target : CHEMBL3356
ChEMBL	AC50	nM	31622.800	CYP2C19	-	Target : CHEMBL3622
ChEMBL	Potency	nM	31622.800	CYP2C19	-	Target : CHEMBL3622
ChEMBL	Inhibition	-		CYP2D6	-	Target : CHEMBL289
ChEMBL	Inhibition	-		CYP3A4	-	Target : CHEMBL340
ChEMBL	Inhibition	-		CYP3A4	-	Target : CHEMBL340
ChEMBL	Potency	nM	28183.800	POLK	-	Target : CHEMBL5365
ChEMBL	Inhibition	-		SLC22A2	-	Target : CHEMBL1743122
ChEMBL	Inhibition	-		SLC22A2	-	Target : CHEMBL1743122

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