Compound Detail

CHEMBL5413659

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Cc1cncc(-c2ccc(C#N)c(F)c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5413659
Phase	Preclinical
Structure Type	MOL
InChI Key	TWEJBFSXYBSODY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

212.2

MW (Da)

3.07

ALogP

HBA

HBD

36.7

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 8.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 11B2, mitochondrial CHEMBL2722	IC50	8.54	8.375	2.9	2
Cytochrome P450 11B1, mitochondrial CHEMBL1908	IC50	7.32	7.045	47.8	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 11B2, mitochondrial	IC50	=	2.9	nM	8.54	Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycor...	37804995
Cytochrome P450 11B2, mitochondrial	IC50	=	6.2	nM	8.21	Inhibition of human CYP11B2 expressed in human NCI-H295 cells incubated for 48 h...	37804995
Cytochrome P450 11B1, mitochondrial	IC50	=	47.8	nM	7.32	Inhibition of human CYP11B1 expressed in human NCI-H295 cells incubated for 48 h...	37804995
Cytochrome P450 11B1, mitochondrial	IC50	=	169.0	nM	6.77	Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycor...	37804995

PubMed	DOI	Target Context	# Activities
37804995	10.1016/j.bmcl.2023.129501	Cytochrome P450 11B1, mitochondrial	2
37804995	10.1016/j.bmcl.2023.129501	Cytochrome P450 11B2, mitochondrial	2
37804995	10.1016/j.bmcl.2023.129501	Unchecked	2

Data from ChEMBL 36 via Core Engine