Tan Lab | DSigDB

Gene Set: D1 - Approved - LABETALOL

Collection

D1 : Approved

Chemical Name

LABETALOL

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

Molecular Weight	Hydrogen Bond Donor Count	Hydrogen Bond Acceptor Count	cLogP	Lipinski Rule
328.405 g/mol	4	5	3.2266	True

Structure

InChI

InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/t13-,18+/m0/s1

InChIKey

SGUAFYQXFOLMHL-SCLBCKFNSA-N

Links

Gene (13 / 24)

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Source	Type	Unit	Value	Gene	PMID	Other
PubChem	IC50	uM	0.521	ADRA1D	-	GI(Protien) :
PubChem	IC50	uM	0.010	ADRB1	-	GI(Protien) :
PubChem	IC50	uM	0.016	ADRB2	-	GI(Protien) :
PubChem		uM		CYP1A2		GI(Protien) :
PubChem		uM		CYP2C19		GI(Protien) :
PubChem		uM		CYP2C9		GI(Protien) :
PubChem	IC50	uM	0.800	CYP2D6	-	GI(Protien) :
PubChem		uM		CYP2D6		GI(Protien) :
PubChem		uM		CYP3A4		GI(Protien) :
PubChem		uM		CYP3A4		GI(Protien) :
PubChem		uM		HPSE		GI(Protien) :
PubChem		uM		HPSE		GI(Protien) :
PubChem	IC50	uM	3.037	HTR2B	-	GI(Protien) :
PubChem	IC50	uM	1.815	SIGMAR1	-	GI(Protien) :
PubChem	IC50	uM	3.354	SLC6A2	-	GI(Protien) :
PubChem	IC50	uM	1.607	SLC6A3	-	GI(Protien) :
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	Activity	-		HPSE	-	Target : CHEMBL3921
ChEMBL	Activity	-		HPSE	-	Target : CHEMBL3921

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