Tan Lab | DSigDB

Gene Set: D4 : Boss - nchembio732-comp1

Collection

D4 : Boss

Chemical Name

nchembio732-comp1 ( From PubChem : AMIODARONE )

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

Molecular Weight	Hydrogen Bond Donor Count	Hydrogen Bond Acceptor Count	cLogP	Lipinski Rule
645.312 g/mol	0	4	6.9362	False(2/4)

Structure

InChI

InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3

InChIKey

IYIKLHRQXLHMJQ-UHFFFAOYSA-N

Links

Gene (24 / 31)

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Source	Type	Unit	Value	Gene	PMID	Other
BOSS	Text Mining			ACE
BOSS	Text Mining			CDT1
BOSS	Text Mining			CYGB
BOSS	Text Mining			CYP2C8
BOSS	Text Mining			F9
BOSS	Text Mining			GNPTAB
BOSS	Text Mining			HLP
BOSS	Text Mining			IL6
BOSS	Text Mining			INS
BOSS	Text Mining			LDHA
BOSS	Text Mining			LYPLA2P1
BOSS	Text Mining			PLXNA3
BOSS	Text Mining			PRG4
BOSS	Text Mining			PRSS53
BOSS	Text Mining			SLC25A20
BOSS	Text Mining			TNF
PubChem	Potency	uM	44.668	CBX1	-	GI(Protien) :
PubChem	None	uM		CYP1A2	-	GI(Protien) :
PubChem	Potency	uM	31.623	CYP2D6	-	GI(Protien) :
PubChem	None	uM		CYP2D6	-	GI(Protien) :
PubChem	Potency	uM	12.995	GMNN	-	GI(Protien) :
PubChem	Potency	uM	20.596	GMNN	-	GI(Protien) :
PubChem	Potency	uM	13.092	MTOR	-	GI(Protien) :
ChEMBL	Potency	nM	44668.400	CBX1	-	Target : CHEMBL1741193
ChEMBL	Inhibition	-		CYP1A2	-	Target : CHEMBL3356
ChEMBL	Inhibition	-		CYP2C19	-	Target : CHEMBL3622
ChEMBL	Inhibition	-		CYP2C9	-	Target : CHEMBL3397
ChEMBL	AC50	nM	31622.800	CYP2D6	-	Target : CHEMBL289
ChEMBL	Potency	nM	31622.800	CYP2D6	-	Target : CHEMBL289
ChEMBL	Potency	nM	13091.800	MTOR	-	Target : CHEMBL2842
ChEMBL	IC50	-		SQLE	-	Target : CHEMBL3592

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