Compound Detail

CHEMBL500394

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COc1ccc2cc(-c3cncc4ccccc34)ccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL500394
Phase	Preclinical
Structure Type	MOL
InChI Key	SGBOBLSELUHWRG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

285.4

MW (Da)

5.06

ALogP

HBA

HBD

22.1

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 11B2, mitochondrial CHEMBL2722	IC50	9.22	9.22	0.6	1
Cytochrome P450 11B1, mitochondrial CHEMBL1908	IC50	7.17	7.17	67.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.9	5.9	1270.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	5.79	5.79	1619.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.45	5.45	3540.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	5.45	5.45	3540.0	1
Cytochrome P450 2B6 CHEMBL4729	IC50	4.78	4.78	16540.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	4.48	4.48	33110.0	1

Parameter	Value	Units	Species
AUC	762.0	ng.hr.mL-1	Rattus norvegicus
Cmax	283.86	nM	Rattus norvegicus
T1/2	3.2	hr	Rattus norvegicus
Tmax	6.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 11B2, mitochondrial	IC50	=	0.6	nM	9.22	Inhibition of human CYP11B2 expressed in hamster V79 MZh cells	18672861
Cytochrome P450 11B1, mitochondrial	IC50	=	67.0	nM	7.17	Inhibition of human CYP11B1 expressed in hamster V79 MZh cells	18672861
Cytochrome P450 2C9	IC50	=	1270.0	nM	5.9	Inhibition of human recombinant CYP2C9 expressed in insect microsomes	18672861
Cytochrome P450 1A2	IC50	=	1619.0	nM	5.79	Inhibition of human recombinant CYP1A2 expressed in insect microsomes	18672861
Cytochrome P450 2C19	IC50	=	3540.0	nM	5.45	Inhibition of human recombinant CYP2C19 expressed in insect microsomes	18672861
Cytochrome P450 3A4	IC50	=	3540.0	nM	5.45	Inhibition of human recombinant CYP3A4 expressed in insect microsomes	18672861
Cytochrome P450 2B6	IC50	=	16540.0	nM	4.78	Inhibition of human recombinant CYP2B6 expressed in insect microsomes	18672861
Cytochrome P450 2D6	IC50	=	33110.0	nM	4.48	Inhibition of human recombinant CYP2D6 expressed in insect microsomes	18672861

PubMed	DOI	Target Context	# Activities
18672861	10.1021/jm800377h	Rattus norvegicus	10
18672861	10.1021/jm800377h	Cytochrome P450 1A2	2
18672861	10.1021/jm800377h	Cytochrome P450 11B2, mitochondrial	1
18672861	10.1021/jm800377h	Cytochrome P450 11B1, mitochondrial	1
18672861	10.1021/jm800377h	Unchecked	1
18672861	10.1021/jm800377h	Steroid 17-alpha-hydroxylase/17,20 lyase	1
18672861	10.1021/jm800377h	Aromatase	1
18672861	10.1021/jm800377h	Cytochrome P450 2B6	1
18672861	10.1021/jm800377h	Cytochrome P450 2C9	1
18672861	10.1021/jm800377h	Cytochrome P450 2C19	1
18672861	10.1021/jm800377h	Cytochrome P450 2D6	1
18672861	10.1021/jm800377h	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine