Tan Lab | DSigDB

Gene Set: D1 - Approved - SIMVASTATIN

Collection

D1 : Approved

Chemical Name

SIMVASTATIN

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

Molecular Weight	Hydrogen Bond Donor Count	Hydrogen Bond Acceptor Count	cLogP	Lipinski Rule
418.566 g/mol	1	5	4.5856	True

Structure

InChI

InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1

InChIKey

RYMZZMVNJRMUDD-HGQWONQESA-N

Links

Gene (19 / 39)

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Source	Type	Unit	Value	Gene	PMID	Other
PubChem		uM		ABCB1	-	GI(Protien) :
PubChem	Ratio Potency (uM)	uM	5.709	AR	-	GI(Protien) :
PubChem	Potency	uM	10.123	AR	-	GI(Protien) :
PubChem		uM		CYP19A1	-	GI(Protien) :
PubChem		uM		CYP1A2		GI(Protien) :
PubChem		uM		CYP2C19		GI(Protien) :
PubChem		uM		CYP2C9		GI(Protien) :
PubChem		uM		CYP2D6		GI(Protien) :
PubChem		uM		CYP3A4		GI(Protien) :
PubChem		uM		CYP3A4		GI(Protien) :
PubChem	Potency	uM	12.745	ESR1	-	GI(Protien) :
PubChem	Ki	uM	0.003	HMGCR		GI(Protien) :
PubChem	IC50	uM	0.003	HMGCR	-	GI(Protien) :
PubChem	IC50	uM	0.011	HMGCR		GI(Protien) :
PubChem	IC50	uM	0.011	HMGCR		GI(Protien) :
PubChem		uM		HMGCR	-	GI(Protien) :
PubChem	Potency	uM	7.308	IDH1	-	GI(Protien) :
PubChem		uM		MDM2	-	GI(Protien) :
PubChem		uM		MDM4	-	GI(Protien) :
PubChem	Ratio Potency (uM)	uM	12.830	NFE2L2	-	GI(Protien) :
PubChem	Ratio Potency (uM)	uM	23.420	NFE2L2	-	GI(Protien) :
PubChem	IC50	uM	1.164	NR2E3	-	GI(Protien) :
PubChem		uM		NR2E3	-	GI(Protien) :
PubChem	Potency	uM	6.442	NR3C1	-	GI(Protien) :
PubChem	Ratio Potency (uM)	uM	7.228	NR3C1	-	GI(Protien) :
PubChem		uM		NR3C1	-	GI(Protien) :
PubChem	Potency	uM	29.935	PLK1	-	GI(Protien) :
PubChem	Potency	uM	14.125	TARDBP	-	GI(Protien) :
PubChem	Potency	uM	20.596	TDP1	-	GI(Protien) :
ChEMBL	Inhibition	-		CYP1A2	-	Target : CHEMBL3356
ChEMBL	Inhibition	-		CYP2C19	-	Target : CHEMBL3622
ChEMBL	Inhibition	-		CYP2C9	-	Target : CHEMBL3397
ChEMBL	Inhibition	-		CYP2D6	-	Target : CHEMBL289
ChEMBL	Inhibition	-		CYP3A4	-	Target : CHEMBL340
ChEMBL	Inhibition	-		CYP3A4	-	Target : CHEMBL340
ChEMBL	Inhibition	-		HMGCR	-	Target : CHEMBL402
ChEMBL	Potency	nM	7307.800	IDH1	-	Target : CHEMBL2007625
ChEMBL	IC50	nM	1164.000	NR2E3	-	Target : CHEMBL4374
ChEMBL	Potency	nM	14125.400	TARDBP	-	Target : CHEMBL2362981

Download gene sets

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