Tan Lab | DSigDB

Gene Set: D4 : CTD - Itraconazole

Collection

D4 : CTD

Chemical Name

Itraconazole ( From PubChem : 84625-61-6 )

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

Molecular Weight	Hydrogen Bond Donor Count	Hydrogen Bond Acceptor Count	cLogP	Lipinski Rule
705.633 g/mol	0	12	5.7073	False(1/4)

Structure

InChI

InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25-,31+,35+/m1/s1

InChIKey

VHVPQPYKVGDNFY-DFMJLFEVSA-N

Links

Gene (21 / 45)

⊖ Less

Source	Type	Unit	Value	Gene	PMID	Other
CTD	affects(transport)			ABCB1		D017964
CTD	affects(activity)			ABCB1		D017964
CTD	affects(transport)			ABCB1		D017964
CTD	decreases(reaction)			ABCB1		D017964
CTD	affects(response to substance)			ABCB1		D017964
CTD	increases(reaction)			ABCB1		D017964
CTD	decreases(activity)			ABCB1		D017964
CTD	decreases(activity)			ABCB11		D017964
CTD	decreases(reaction)			CYP1A1		D017964
CTD	increases(expression)			CYP1A1		D017964
CTD	decreases(activity)			CYP1A1		D017964
CTD	increases(activity)			CYP1A1		D017964
CTD	decreases(activity)			CYP24A1		D017964
CTD	affects(metabolic processing)			CYP3A4		D017964
CTD	increases(hydroxylation)			CYP3A4		D017964
CTD	increases(metabolic processing)			CYP3A4		D017964
CTD	affects(activity)			CYP3A4		D017964
CTD	affects(binding)			CYP3A4		D017964
CTD	decreases(activity)			CYP3A4		D017964
CTD	decreases(activity)			CYP3A4		D017964
CTD	decreases(activity)			CYP51A1		D017964
CTD	decreases(reaction)			GSTP1		D017964
CTD	increases(metabolic processing)			GSTP1		D017964
CTD	decreases(expression)			IL4		D017964
CTD	decreases(secretion)			IL4		D017964
CTD	decreases(expression)			IL5		D017964
CTD	decreases(secretion)			IL5		D017964
PubChem	None	uM		CFTR	-	GI(Protien) :
PubChem	AC50_uM	uM	0.195	HSP90AA1	-	GI(Protien) :
PubChem	Potency	uM	1.413	MAPT	-	GI(Protien) :
PubChem	Potency	uM	2.311	TDP1	-	GI(Protien) :
PubChem	Potency	uM	2.593	TDP1	-	GI(Protien) :
PubChem	None	uM		TNNC1	-	GI(Protien) :
PubChem	None	uM		TNNI3	-	GI(Protien) :
PubChem	None	uM		TNNT2	-	GI(Protien) :
PubChem	ER Potency (uM)	uM	3.349	ESR1	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	13.333	ESR1	-	GI(Protien) :
PubChem	Ratio Potency (uM)	uM	2.818	NFE2L2	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	8.412	NR1H4	-	GI(Protien) :
PubChem	None	uM		NR1H4	-	GI(Protien) :
ChEMBL	Potency	nM	1412.500	MAPT	-	Target : CHEMBL1293224
ChEMBL	Inhibition	-		AVPR2	-	Target : CHEMBL1790
ChEMBL	Inhibition	-		AVPR2	-	Target : CHEMBL1790
ChEMBL	Inhibition	-		KDR	-	Target : CHEMBL279
ChEMBL	Inhibition	-		KDR	-	Target : CHEMBL279

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