acompound

Showing entry for Pleconaril

General Compound Information
BXGC Id	BXGC0045256
Compound Name	Pleconaril
Structure
Formula	C18H18F3N3O3
InchiKey	KQOXLKOJHVFTRN-UHFFFAOYSA-N
SMILES	Cc1noc(c1)CCCOc1c(C)cc(cc1C)c1noc(n1)C(F)(F)F
Inchi	InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
IUPAC	3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
Molecular Weight	381.13
Pubchem Id	1684
Chembl Id	CHEMBL29609

Targets of Information Source

DrugBank

DB05105

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Groups	Target Type
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Groups	Target Type
Q8V397	BXGT018908	Genome polyprotein	unreviewed	-	-	investigational	-

PDB

W11

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	Ka M-1
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	Ka M-1
Q82122	BXGT017389	Genome polyprotein	reviewed		-	-	-	-	-
P03303	BXGT006041	Genome polyprotein	reviewed		-	-	-	-	-
Q9YLJ3	BXGT022391	Capsid protein VP1	unreviewed	VP1	-	-	-	-	-

Binding DB

50111469

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	EC50 nM
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	EC50 nM
reviewed	BXGT007738	Cytochrome P450 2C9	reviewed		CYP2C9	-	>10000	-	-
reviewed	BXGT009707	Cytochrome P450 2C19	reviewed		CYP2C19	-	>10000	-	-
reviewed	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	-	6309.57	-	-
reviewed	BXGT007738	Cytochrome P450 2C9	reviewed		CYP2C9	-	>50118.72	-	-
reviewed	BXGT009707	Cytochrome P450 2C19	reviewed		CYP2C19	-	>50118.72	-	-
reviewed	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	-	>50118.72	-	-
reviewed	BXGT005128	Nuclear receptor subfamily 1 group I member 2	reviewed	Nuclear receptor	NR1I2	-	-	-	251.19
reviewed	BXGT007595	Cytochrome P450 2D6	reviewed		CYP2D6	-	1258.93	-	-
reviewed	BXGT007595	Cytochrome P450 2D6	reviewed		CYP2D6	-	>50118.72	-	-

CHEMBL

CHEMBL29609

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	width="10%">Type	Relation	value	Units
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Type	Relation	value	Units
P10635	BXGT007595	Cytochrome P450 2D6	reviewed	-	CYP2D6	IC50	'>'	50118	nM
P05177	BXGT006336	Cytochrome P450 1A2	reviewed	Enzyme	CYP1A2	IC50	'>'	10000	nM
O75469	BXGT005128	Nuclear receptor subfamily 1 group I member 2	reviewed	Nuclear receptor	NR1I2	Emax	'='	88	%
P10635	BXGT007595	Cytochrome P450 2D6	reviewed	-	CYP2D6	IC50	'='	1258	nM
P11712	BXGT007738	Cytochrome P450 2C9	reviewed	-	CYP2C9	IC50	'>'	10000	nM
Q4U254	BXGT014890	Protease	unreviewed	-	protease	K obs / 1	-	-	-
P33261	BXGT009707	Cytochrome P450 2C19	reviewed	-	CYP2C19	IC50	'>'	10000	nM
O75469	BXGT005128	Nuclear receptor subfamily 1 group I member 2	reviewed	Nuclear receptor	NR1I2	EC50	'='	251	nM
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	IC50	'='	6309	nM
P11712	BXGT007738	Cytochrome P450 2C9	reviewed	-	CYP2C9	IC50	'>'	50118	nM
Q4U254	BXGT014890	Protease	unreviewed	-	protease	EC50	'='	58	nM
Q4U254	BXGT014890	Protease	unreviewed	-	protease	CC50	'>'	10000	nM
P33261	BXGT009707	Cytochrome P450 2C19	reviewed	-	CYP2C19	IC50	'>'	50118	nM
Q7T664	BXGT026115	Genome polyprotein (P1C) (P1D) (Virion protein 1) (Virion protein 3)	unreviewed	-		Activity	'='	100	%
Q7T664	BXGT026115	Genome polyprotein (P1C) (P1D) (Virion protein 1) (Virion protein 3)	unreviewed	-		Activity	'='	0	%
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	IC50	'>'	50118	nM
Q7T664	BXGT026115	Genome polyprotein (P1C) (P1D) (Virion protein 1) (Virion protein 3)	unreviewed	-		EC50	'='	30	nM
P05177	BXGT006336	Cytochrome P450 1A2	reviewed	Enzyme	CYP1A2	IC50	'>'	50118	nM
Q7T664	BXGT026115	Genome polyprotein (P1C) (P1D) (Virion protein 1) (Virion protein 3)	unreviewed	-		EC50	'='	11	nM
Q7T664	BXGT026115	Genome polyprotein (P1C) (P1D) (Virion protein 1) (Virion protein 3)	unreviewed	-		EC50	'='	15	nM
Q7T664	BXGT026115	Genome polyprotein (P1C) (P1D) (Virion protein 1) (Virion protein 3)	unreviewed	-		EC50	'>'	128000	nM
Q7T664	BXGT026115	Genome polyprotein (P1C) (P1D) (Virion protein 1) (Virion protein 3)	unreviewed	-		Activity	'='	25	%
Q7T664	BXGT026115	Genome polyprotein (P1C) (P1D) (Virion protein 1) (Virion protein 3)	unreviewed	-		Inhibition	-	-	-
Q7T664	BXGT026115	Genome polyprotein (P1C) (P1D) (Virion protein 1) (Virion protein 3)	unreviewed	-		EC50	'='	167	nM
Q7T664	BXGT026115	Genome polyprotein (P1C) (P1D) (Virion protein 1) (Virion protein 3)	unreviewed	-		EC50	'='	490	nM
Q7T664	BXGT026115	Genome polyprotein (P1C) (P1D) (Virion protein 1) (Virion protein 3)	unreviewed	-		EC50	'='	4	nM
Q66478	BXGT026167	Genome polyprotein	reviewed	-		EC50	'>'	100000	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF04978	Isatis indigotica	Isatis indigotica	Medicinal Plant

The compound-realted diseases

Diseases

BXGD Id	Disease Name	CUI Disease Id	Disease Class Name	Number of targets^{?Number of targets related to compound connecting disease, higher numbers indicate the compound is more associated with the disease}