Compound Detail

CHEMBL62811

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O=C1CCc2cc(-c3cccnc3)ccc2N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL62811
Phase	Preclinical
Structure Type	MOL
InChI Key	MPGBYGNPFRLHAO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

224.3

MW (Da)

2.63

ALogP

HBA

HBD

42.0

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 13 meas. best 7.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 11B2, mitochondrial CHEMBL2722	IC50	7.55	7.55	28.0	3
Thromboxane-A synthase CHEMBL1835	IC50	6.27	6.27	540.0	1
Homo sapiens CHEMBL372	IC50	6.27	5.42	540.0	2
Cytochrome P450 1A2 CHEMBL3356	IC50	5.71	5.71	1950.0	1
Phosphodiesterase 3 CHEMBL2094125	IC50	5.36	5.36	4400.0	1
Cytochrome P450 11B1, mitochondrial CHEMBL1908	IC50	5.17	5.17	6746.0	2
Cytochrome P450 2C9 CHEMBL3397	IC50	4.23	4.23	58900.0	1

Parameter	Value	Units	Species
AUC	1753.0	ng.hr.mL-1	Rattus norvegicus
AUC	4762.0	ng.hr.mL-1	Rattus norvegicus
AUC	270.0	ng.hr.mL-1	Rattus norvegicus
Cmax	1163.83	nM	Rattus norvegicus
Cmax	6853.65	nM	Rattus norvegicus
F	71.0	%	Rattus norvegicus
T1/2	3.8	hr	Rattus norvegicus
T1/2	1.2	hr	Rattus norvegicus
T1/2	1.7	hr	Rattus norvegicus
Tmax	4.0	hr	Rattus norvegicus
Tmax	1.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 11B2, mitochondrial	IC50	=	28.0	nM	7.55	Inhibition of human CYP11B2 expressed in hamster V79 MZh cells	19049427
Cytochrome P450 11B2, mitochondrial	IC50	=	28.0	nM	7.55	Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conve...	21384875
Cytochrome P450 11B2, mitochondrial	IC50	=	28.0	nM	7.55	Inhibition of CYP11B2 in human V79MZ cells using [3H]-11-deoxycorticosterone as ...	25528333
Homo sapiens	IC50	=	540.0	nM	6.27	In vitro inhibition of ADP-induced aggregation of human PRP in the presence of p...	1311763
Thromboxane-A synthase	IC50	=	540.0	nM	6.27	Compound was evaluated for the inhibition of human blood platelet, thromboxane A...	1311763
Cytochrome P450 1A2	IC50	=	1950.0	nM	5.71	Inhibition of human recombinant CYP1A2 expressed in baculovirus-infected insect ...	19049427
Phosphodiesterase 3	IC50	=	4400.0	nM	5.36	Inhibition of human blood platelet c-AMP phosphodiesterase	1311763
Cytochrome P450 11B1, mitochondrial	IC50	=	6746.0	nM	5.17	Inhibition of human CYP11B1 expressed in hamster V79 MZh cells	19049427
Cytochrome P450 11B1, mitochondrial	IC50	=	6746.0	nM	5.17	Inhibition of CYP11B1 in human V79MZ cells using [3H]-11-deoxycorticosterone as ...	25528333
Homo sapiens	IC50	=	27000.0	nM	4.57	Inhibition of ADP-induced aggregation of human PRP in the absence of pig aortal ...	1311763
Cytochrome P450 2C9	IC50	=	58900.0	nM	4.23	Inhibition of human recombinant CYP2C9 expressed in baculovirus-infected insect ...	19049427

PubMed	DOI	Target Context	# Activities
19049427	10.1021/jm800888q	Rattus norvegicus	11
1311763	10.1021/jm00082a002	Rattus norvegicus	10
1311763	10.1021/jm00082a002	Homo sapiens	9
1311763	10.1021/jm00082a002	Mus musculus	5
2845085	10.1021/jm00118a034	Canis familiaris	4
3783604	10.1021/jm00162a003	Cavia porcellus	2
19049427	10.1021/jm800888q	Plasma	2
25528333	10.1016/j.ejmech.2014.12.022	Cytochrome P450 11B2, mitochondrial	2
19049427	10.1021/jm800888q	Cytochrome P450 1A2	2
19049427	10.1021/jm800888q	Cytochrome P450 11B2, mitochondrial	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
25528333	10.1016/j.ejmech.2014.12.022	Aromatase	1
1311763	10.1021/jm00082a002	Unchecked	1
1311763	10.1021/jm00082a002	Thromboxane-A synthase	1

Data from ChEMBL 36 via Core Engine