Tan Lab | DSigDB

Gene Set: D1 - Approved - METHYLERGONOVINE

Collection

D1 : Approved

Chemical Name

METHYLERGONOVINE

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

Molecular Weight	Hydrogen Bond Donor Count	Hydrogen Bond Acceptor Count	cLogP	Lipinski Rule
339.431 g/mol	3	4	2.2535	True

Structure

InChI

InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1

InChIKey

UNBRKDKAWYKMIV-QWQRMKEZSA-N

Links

Gene (17 / 33)

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Source	Type	Unit	Value	Gene	PMID	Other
PubChem	IC50	uM	1.590	ADRA2A	-	GI(Protien) :
PubChem	IC50	uM	0.461	ADRA2B	-	GI(Protien) :
PubChem	Potency	uM	3.548	ALDH1A1	-	GI(Protien) :
PubChem	IC50	uM	0.200	CYP2D6	-	GI(Protien) :
PubChem	Potency	uM	0.005	DRD1	-	GI(Protien) :
PubChem	Potency	uM	0.447	DRD1	-	GI(Protien) :
PubChem	IC50	uM	1.077	DRD1	-	GI(Protien) :
PubChem	IC50	uM	0.829	DRD2	-	GI(Protien) :
PubChem	IC50	uM	0.167	DRD3	-	GI(Protien) :
PubChem		uM		DRD3	-	GI(Protien) :
PubChem		uM		DRD3	-	GI(Protien) :
PubChem		uM		HTR1E		GI(Protien) :
PubChem		uM		HTR1E		GI(Protien) :
PubChem		uM		HTR1F		GI(Protien) :
PubChem	IC50	uM	0.003	HTR2A	-	GI(Protien) :
PubChem		uM		HTR2A		GI(Protien) :
PubChem	Ki	uM	0.001	HTR2B		GI(Protien) :
PubChem	IC50	uM	0.002	HTR2B	-	GI(Protien) :
PubChem	EC50	uM	0.021	HTR2B		GI(Protien) :
PubChem		uM		HTR2B		GI(Protien) :
PubChem		uM		HTR2B		GI(Protien) :
PubChem	IC50	uM	0.013	HTR2C	-	GI(Protien) :
PubChem		uM		HTR2C		GI(Protien) :
PubChem	IC50	uM	0.003	HTR6	-	GI(Protien) :
PubChem	Potency	uM	15.003	RGS4	-	GI(Protien) :
PubChem	Potency	uM	14.125	VDR	-	GI(Protien) :
ChEMBL	Potency	nM	3548.100	ALDH1A1	-	Target : CHEMBL3577
ChEMBL	Potency	nM	446.700	DRD1	-	Target : CHEMBL2056
ChEMBL	Potency	nM	5.200	DRD1	-	Target : CHEMBL2056
ChEMBL	Potency	nM	14125.400	EHMT2	-	Target : CHEMBL6032
ChEMBL	Potency	nM	35481.300	RECQL	-	Target : CHEMBL1293236
ChEMBL	Potency	nM	15003.000	RGS4	-	Target : CHEMBL1795091
ChEMBL	Potency	nM	14125.400	VDR	-	Target : CHEMBL1977

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