Compound Detail

CHEMBL499007

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cncc(-c2ccc3c(c2)CCC(=O)C3)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL499007
Phase	Preclinical
Structure Type	MOL
InChI Key	VMXXQQUNEIDJSC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

253.3

MW (Da)

2.82

ALogP

HBA

HBD

39.2

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 11B2, mitochondrial CHEMBL2722	IC50	8.74	8.74	1.8	1
Cytochrome P450 11B1, mitochondrial CHEMBL1908	IC50	6.72	6.72	191.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	5.81	5.81	1560.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.42	5.42	3800.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.89	4.89	12900.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	4.34	4.34	45400.0	1

Parameter	Value	Units	Species
AUC	212.0	ng.hr.mL-1	Rattus norvegicus
Cmax	138.18	nM	Rattus norvegicus
T1/2	3.9	hr	Rattus norvegicus
Tmax	4.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 11B2, mitochondrial	IC50	=	1.8	nM	8.74	Inhibition of human CYP11B2 expressed in hamster V79 MZh cells	19049427
Cytochrome P450 11B1, mitochondrial	IC50	=	191.0	nM	6.72	Inhibition of human CYP11B1 expressed in hamster V79 MZh cells	19049427
Cytochrome P450 1A2	IC50	=	1560.0	nM	5.81	Inhibition of human recombinant CYP1A2 expressed in baculovirus-infected insect ...	19049427
Cytochrome P450 3A4	IC50	=	3800.0	nM	5.42	Inhibition of human recombinant CYP3A4 expressed in baculovirus-infected insect ...	19049427
Cytochrome P450 2C9	IC50	=	12900.0	nM	4.89	Inhibition of human recombinant CYP2C9 expressed in baculovirus-infected insect ...	19049427
Cytochrome P450 2C19	IC50	=	45400.0	nM	4.34	Inhibition of human recombinant CYP2C19 expressed in baculovirus-infected insect...	19049427

PubMed	DOI	Target Context	# Activities
19049427	10.1021/jm800888q	Rattus norvegicus	4
19049427	10.1021/jm800888q	Cytochrome P450 11B2, mitochondrial	2
19049427	10.1021/jm800888q	Cytochrome P450 1A2	2
19049427	10.1021/jm800888q	Cytochrome P450 11B1, mitochondrial	1
19049427	10.1021/jm800888q	Unchecked	1
19049427	10.1021/jm800888q	Steroid 17-alpha-hydroxylase/17,20 lyase	1
19049427	10.1021/jm800888q	Aromatase	1
19049427	10.1021/jm800888q	Cytochrome P450 2B6	1
19049427	10.1021/jm800888q	Cytochrome P450 2C9	1
19049427	10.1021/jm800888q	Cytochrome P450 2C19	1
19049427	10.1021/jm800888q	Cytochrome P450 2D6	1
19049427	10.1021/jm800888q	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine