Tan Lab | DSigDB

Gene Set: D4 : TTD - PURVALANOLA

Collection

D4 : TTD

Chemical Name

PURVALANOLA ( From PubChem : PURVALANOL A )

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
388.894 g/mol	3	6	4.379	True

Structure

InChI

InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m1/s1

InChIKey

PMXCMJLOPOFPBT-OAHLLOKOSA-N

Links

Gene (19 / 34)

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Source	Type	Unit	Value	Gene	PMID	Other
TTD	Inhibitor			CCNA2		Research target
TTD	Inhibitor			CDK1		Clinical trial target
TTD	Inhibitor			CDK2		Clinical trial target
TTD	Inhibitor			PCNA		Research target
TTD	Inhibitor			SRC		Successful target
PubChem	None	uM		CLK3	-	GI(Protien) :
PubChem	None	uM		CSNK1G2	-	GI(Protien) :
PubChem	None	uM		PAK4	-	GI(Protien) :
PubChem	None	uM		PAK6	-	GI(Protien) :
PubChem	None	uM		PAK7	-	GI(Protien) :
PubChem	None	uM		STK16	-	GI(Protien) :
PubChem	None	uM		CYP1A2	-	GI(Protien) :
PubChem	None	uM		CYP1A2	-	GI(Protien) :
PubChem	Potency	uM	7.943	CYP2C9	-	GI(Protien) :
PubChem	Potency	uM	12.589	CYP3A4	-	GI(Protien) :
PubChem	None	uM		CYP3A4	-	GI(Protien) :
PubChem	Potency	uM	10.000	HIF1A	-	GI(Protien) :
PubChem	Potency	uM	5.012	STAT6	-	GI(Protien) :
PubChem	Potency	uM	9.441	TDP1	-	GI(Protien) :
PubChem	Potency	uM	9.441	TDP1	-	GI(Protien) :
PubChem	irf1 Inhibition [Ba/F3 cells] (IC50)	uM	0.840	JAK2	-	GI(Protien) :
PubChem	JAK2V617F Inhibition (IC50)	uM	0.910	JAK2	-	GI(Protien) :
PubChem	irf1 Inhibition [HEL cells] (IC50)	uM	1.130	JAK2	-	GI(Protien) :
PubChem	None	uM		JAK2	-	GI(Protien) :
ChEMBL	AC50	nM	316.230	CYP1A2	-	Target : CHEMBL3356
ChEMBL	Potency	nM	7943.300	CYP2C9	-	Target : CHEMBL3397
ChEMBL	AC50	nM	12589.200	CYP3A4	-	Target : CHEMBL340
ChEMBL	Potency	nM	12589.300	CYP3A4	-	Target : CHEMBL340
ChEMBL	Potency	nM	10000.000	HIF1A	-	Target : CHEMBL4261
ChEMBL	Potency	nM	31622.800	HSD17B10	-	Target : CHEMBL4159
ChEMBL	Potency	nM	5011.900	STAT6	-	Target : CHEMBL5401
ChEMBL	Activity	um	1.130	JAK2	-	Target : CHEMBL2971
ChEMBL	Activity	um	0.910	JAK2	-	Target : CHEMBL2971
ChEMBL	Activity	um	0.840	JAK2	-	Target : CHEMBL2971

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