Compound Detail

CHEMBL3746175

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CN(C)S(=O)(=O)Oc1cncc(-c2c(C#N)c3ccccc3n2C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3746175
Phase	Preclinical
Structure Type	MOL
InChI Key	JMCCZWAMXBITAL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

356.4

MW (Da)

2.30

ALogP

HBA

HBD

88.2

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 11B2, mitochondrial CHEMBL2722	IC50	8.7	8.055	2.0	2
Cytochrome P450 11B2, mitochondrial CHEMBL3237	IC50	5.7	5.7	2000.0	1

Parameter	Value	Units	Species
T1/2	0.01667	hr	Rattus norvegicus
T1/2	0.05	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 11B2, mitochondrial	IC50	=	2.0	nM	8.7	Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrat...	26540564
Cytochrome P450 11B2, mitochondrial	IC50	=	39.0	nM	7.41	Inhibition of CYP11B2 in human H285R cells assessed as decrease in [125I] angiot...	26540564
Cytochrome P450 11B2, mitochondrial	IC50	=	2000.0	nM	5.7	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	Liver microsome	2
26540564	10.1021/acs.jmedchem.5b01545	Unchecked	1
26540564	10.1021/acs.jmedchem.5b01545	Aromatase	1
26540564	10.1021/acs.jmedchem.5b01545	Amine oxidase [flavin-containing] A	1

Data from ChEMBL 36 via Core Engine