Tan Lab | DSigDB

Gene Set: D4 : TTD - NS-398

Collection

D4 : TTD

Chemical Name

NS-398 ( From PubChem : NS-398 )

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
314.357 g/mol	1	4	4.3548	True

Structure

InChI

InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3

InChIKey

Links

Gene (6 / 19)

⊖ Less

Source	Type	Unit	Value	Gene	PMID	Other
TTD	Inhibitor			PTGS2		Successful target
TTD	Inhibitor			PTGS2		Successful target
PubChem	Potency	uM	22.387	ALDH1A1	-	GI(Protien) :
PubChem	None	uM		CYP1A2	-	GI(Protien) :
PubChem	None	uM		CYP1A2	-	GI(Protien) :
PubChem	Potency	uM	0.079	CYP2C19	-	GI(Protien) :
PubChem	None	uM		CYP2C19	-	GI(Protien) :
PubChem	Potency	uM	0.050	CYP2D6	-	GI(Protien) :
PubChem	None	uM		CYP2D6	-	GI(Protien) :
PubChem	Potency	uM	8.437	RGS4	-	GI(Protien) :
ChEMBL	Potency	nM	22387.200	ALDH1A1	-	Target : CHEMBL3577
ChEMBL	AC50	nM	3981.070	CYP1A2	-	Target : CHEMBL3356
ChEMBL	AC50	nM	79.430	CYP2C19	-	Target : CHEMBL3622
ChEMBL	Potency	nM	79.400	CYP2C19	-	Target : CHEMBL3622
ChEMBL	AC50	nM	50.120	CYP2D6	-	Target : CHEMBL289
ChEMBL	Potency	nM	50.100	CYP2D6	-	Target : CHEMBL289
ChEMBL	Inhibition	-		PTGS2	-	Target : CHEMBL230
ChEMBL	Activity	-		PTGS2	-	Target : CHEMBL230
ChEMBL	Inhibition	-		PTGS2	-	Target : CHEMBL230

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