Tan Lab | DSigDB

Gene Set: D4 : TTD - Sulindac

Collection

D4 : TTD

Chemical Name

Sulindac ( From PubChem : 38194-50-2 )

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

Molecular Weight	Hydrogen Bond Donor Count	Hydrogen Bond Acceptor Count	cLogP	Lipinski Rule
356.411 g/mol	1	3	5.2312	False(3/4)

Structure

InChI

InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9+/t25-/m1/s1

InChIKey

Links

Gene (12 / 30)

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Source	Type	Unit	Value	Gene	PMID	Other
TTD	Inhibitor			AKR1B1		Successful target
TTD	Drug(s)			AKR1B1		Successful target
PubChem	Potency	uM	50.119	EHMT2	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	13.333	AHR	-	GI(Protien) :
PubChem	AhR Potency (uM)	uM	16.580	AHR	-	GI(Protien) :
PubChem	AhR Potency (uM)	uM	17.780	AHR	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	24.337	AHR	-	GI(Protien) :
PubChem	None	uM		CYP1A2	-	GI(Protien) :
PubChem	None	uM		CYP1A2	-	GI(Protien) :
PubChem	Potency	uM	12.589	CYP2C9	-	GI(Protien) :
PubChem	None	uM		CYP2C9	-	GI(Protien) :
PubChem	Potency	uM	8.437	EHMT2	-	GI(Protien) :
PubChem	Ratio Potency (uM)	uM	29.484	NFE2L2	-	GI(Protien) :
PubChem	Potency	uM	11.886	TDP1	-	GI(Protien) :
ChEMBL	Potency	nM	50118.700	EHMT2	-	Target : CHEMBL6032
ChEMBL	AC50	nM	12589.200	CYP1A2	-	Target : CHEMBL3356
ChEMBL	Inhibition	-		CYP1A2	-	Target : CHEMBL3356
ChEMBL	AC50	nM	3981.070	CYP1A2	-	Target : CHEMBL3356
ChEMBL	Inhibition	-		CYP2C19	-	Target : CHEMBL3622
ChEMBL	AC50	nM	12589.200	CYP2C9	-	Target : CHEMBL3397
ChEMBL	Inhibition	-		CYP2C9	-	Target : CHEMBL3397
ChEMBL	Potency	nM	12589.300	CYP2C9	-	Target : CHEMBL3397
ChEMBL	Inhibition	-		CYP2D6	-	Target : CHEMBL289
ChEMBL	Inhibition	-		CYP3A4	-	Target : CHEMBL340
ChEMBL	Inhibition	-		CYP3A4	-	Target : CHEMBL340
ChEMBL	Potency	nM	8436.800	EHMT2	-	Target : CHEMBL6032
ChEMBL	Potency	nM	35481.300	KDM4E	-	Target : CHEMBL1293226
ChEMBL	Inhibition	-		RXRA	-	Target : CHEMBL2061
ChEMBL	Inhibition	-		RXRA	-	Target : CHEMBL2061
ChEMBL	Inhibition	-		RXRA	-	Target : CHEMBL2061

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