Compound Detail

CHEMBL3746868

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Cn1c(-c2cccnc2)c(C#N)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3746868
Phase	Preclinical
Structure Type	MOL
InChI Key	FVMKJWZVAYTOIF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

233.3

MW (Da)

3.11

ALogP

HBA

HBD

41.6

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.05	8.05	9.0	1
Cytochrome P450 11B2, mitochondrial CHEMBL2722	IC50	7.96	7.505	11.0	2
Cytochrome P450 11B2, mitochondrial CHEMBL3237	IC50	4.96	4.96	10900.0	1

Parameter	Value	Units	Species
T1/2	0.5	hr	Rattus norvegicus
T1/2	0.1667	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	9.0	nM	8.05	Inhibition of CYP11B2 in cynomolgus monkey adrenal homogenates assessed as inhib...	26540564
Cytochrome P450 11B2, mitochondrial	IC50	=	11.0	nM	7.96	Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrat...	26540564
Cytochrome P450 11B2, mitochondrial	IC50	=	90.0	nM	7.05	Inhibition of CYP11B2 in human H285R cells assessed as decrease in [125I] angiot...	26540564
Cytochrome P450 11B2, mitochondrial	IC50	=	10900.0	nM	4.96	Inhibition of recombinant rat CYP11B2 using 11-deoxycorticosterone as substrate ...	26540564

PubMed	DOI	Target Context	# Activities
26540564	10.1021/acs.jmedchem.5b01545	Cytochrome P450 11B2, mitochondrial	3
26540564	10.1021/acs.jmedchem.5b01545	Unchecked	3
26540564	10.1021/acs.jmedchem.5b01545	Liver microsome	2
26540564	10.1021/acs.jmedchem.5b01545	Aromatase	1

Data from ChEMBL 36 via Core Engine