Tan Lab | DSigDB

Gene Set: D1 - Approved - METHOXSALEN

Collection

D1 : Approved

Chemical Name

METHOXSALEN

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

Molecular Weight	Hydrogen Bond Donor Count	Hydrogen Bond Acceptor Count	cLogP	Lipinski Rule
216.19 g/mol	0	4	2.5478	True

Structure

InChI

InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3

InChIKey

Links

Gene (8 / 23)

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Source	Type	Unit	Value	Gene	PMID	Other
PubChem		uM		ABCB1	-	GI(Protien) :
PubChem	IC50	uM	0.760	ACHE		GI(Protien) :
PubChem	Potency	uM	0.376	AHR	-	GI(Protien) :
PubChem	AhR Potency (uM)	uM	0.486	AHR	-	GI(Protien) :
PubChem	IC50	uM	0.040	CYP1A2	-	GI(Protien) :
PubChem		uM		CYP1A2	-	GI(Protien) :
PubChem		uM		CYP1A2	-	GI(Protien) :
PubChem		uM		CYP2C19	-	GI(Protien) :
PubChem	Potency	uM	5.012	CYP2D6	-	GI(Protien) :
PubChem		uM		CYP2D6	-	GI(Protien) :
PubChem	Potency	uM	6.310	CYP3A4	-	GI(Protien) :
PubChem	Potency	uM	12.589	CYP3A4	-	GI(Protien) :
PubChem		uM		CYP3A4	-	GI(Protien) :
PubChem	Potency	uM	4.394	ESR1	-	GI(Protien) :
PubChem	Potency	uM	25.119	ESR1	-	GI(Protien) :
PubChem	Ratio Potency (uM)	uM	55.291	ESR1	-	GI(Protien) :
ChEMBL	AC50	nM	15.850	CYP1A2	-	Target : CHEMBL3356
ChEMBL	AC50	nM	5011.870	CYP2D6	-	Target : CHEMBL289
ChEMBL	Potency	nM	5011.900	CYP2D6	-	Target : CHEMBL289
ChEMBL	Potency	nM	6309.600	CYP3A4	-	Target : CHEMBL340
ChEMBL	Potency	nM	12589.300	CYP3A4	-	Target : CHEMBL340
ChEMBL	AC50	nM	6309.570	CYP3A4	-	Target : CHEMBL340
ChEMBL	Potency	nM	25118.900	ESR1	-	Target : CHEMBL206

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