Tan Lab | DSigDB

Gene Set: D4 : TTD - Methotrexate

Collection

D4 : TTD

Chemical Name

Methotrexate ( From PubChem : METHOTREXATE )

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
454.439 g/mol	5	13	1.8217	False(3/4)

Structure

InChI

InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1

InChIKey

FBOZXECLQNJBKD-ZDUSSCGKSA-N

Links

Gene (28 / 45)

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Source	Type	Unit	Value	Gene	PMID	Other
TTD	Inhibitor			DHFR		Successful target
TTD	Inhibitor			PDF		Successful target
PubChem	Potency	uM	7.519	EHMT2	-	GI(Protien) :
PubChem	Potency	uM	7.943	EHMT2	-	GI(Protien) :
PubChem	Potency	uM	0.005	IDH1	-	GI(Protien) :
PubChem	None	uM		KLK7	-	GI(Protien) :
PubChem	None	uM		MDM2	-	GI(Protien) :
PubChem	None	uM		MDM4	-	GI(Protien) :
PubChem	Potency	uM	79.433	MPHOSPH8	-	GI(Protien) :
PubChem	None	uM		NCOA1	-	GI(Protien) :
PubChem	IC50	uM	0.211	NCOA3	-	GI(Protien) :
PubChem	None	uM		NCOA3	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	0.010	NFE2L2	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	0.060	NFE2L2	-	GI(Protien) :
PubChem	Potency	uM	0.154	NFE2L2	-	GI(Protien) :
PubChem	Potency	uM	0.581	NFE2L2	-	GI(Protien) :
PubChem	Potency	uM	1.458	NFE2L2	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	0.376	NR1H4	-	GI(Protien) :
PubChem	None	uM		NR5A1	-	GI(Protien) :
PubChem	None	uM		NR5A2	-	GI(Protien) :
PubChem	Potency	uM	39.811	POLB	-	GI(Protien) :
PubChem	Potency	uM	31.623	POLH	-	GI(Protien) :
PubChem	Potency	uM	31.623	POLI	-	GI(Protien) :
PubChem	Potency	uM	0.447	PPARG	-	GI(Protien) :
PubChem	Potency	uM	0.010	TDP1	-	GI(Protien) :
PubChem	Potency	uM	0.011	TDP1	-	GI(Protien) :
PubChem	Potency	uM	0.021	TDP1	-	GI(Protien) :
PubChem	Potency	uM	0.041	TDP1	-	GI(Protien) :
PubChem	Potency	uM	0.126	TDP1	-	GI(Protien) :
PubChem	None	uM		TNFRSF10B	-	GI(Protien) :
PubChem	Potency	uM	39.811	VDR	-	GI(Protien) :
ChEMBL	Potency	nM	19952.600	APEX1	-	Target : CHEMBL5619
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	Potency	nM	7943.300	EHMT2	-	Target : CHEMBL6032
ChEMBL	Potency	nM	7519.300	EHMT2	-	Target : CHEMBL6032
ChEMBL	Potency	nM	31622.800	HSD17B10	-	Target : CHEMBL4159
ChEMBL	Potency	nM	79432.800	MPHOSPH8	-	Target : CHEMBL1741210
ChEMBL	Potency	nM	580.500	NFE2L2	-	Target : CHEMBL1075094
ChEMBL	Potency	nM	1458.100	NFE2L2	-	Target : CHEMBL1075094
ChEMBL	Potency	nM	39810.700	POLB	-	Target : CHEMBL2392

Download gene sets

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