Tan Lab | DSigDB

Gene Set: D4 : TTD - Simvastatin

Collection

D4 : TTD

Chemical Name

Simvastatin ( From PubChem : 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 (18 / 26)

⊖ Less

Source	Type	Unit	Value	Gene	PMID	Other
TTD	Inhibitor			HMGCR		Successful target
TTD	Drug(s)			HMGCR		Successful target
PubChem	None	uM		ABCB1	-	GI(Protien) :
PubChem	Ratio Potency (uM)	uM	5.709	AR	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	10.123	AR	-	GI(Protien) :
PubChem	None	uM		CYP19A1	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	12.745	ESR1	-	GI(Protien) :
PubChem	Potency	uM	7.308	IDH1	-	GI(Protien) :
PubChem	None	uM		MDM2	-	GI(Protien) :
PubChem	None	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	None	uM		NR2E3	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	6.442	NR3C1	-	GI(Protien) :
PubChem	Ratio Potency (uM)	uM	7.228	NR3C1	-	GI(Protien) :
PubChem	None	uM		NR3C1	-	GI(Protien) :
PubChem	Potency	uM	29.935	PLK1	-	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

Download gene sets

gmt, text, Detailed text