Compound Detail

CHEMBL5438181

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COc1cncc(-c2ccc(C#N)c(F)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5438181
Phase	Preclinical
Structure Type	MOL
InChI Key	PKNCIRBNQMQLQC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

229.2

MW (Da)

2.16

ALogP

HBA

HBD

58.8

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 8.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 11B2, mitochondrial CHEMBL2722	IC50	8.24	8.15	5.7	2
Cytochrome P450 11B1, mitochondrial CHEMBL1908	IC50	6.27	6.2	532.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 11B2, mitochondrial	IC50	=	5.7	nM	8.24	Inhibition of human CYP11B2 expressed in human NCI-H295 cells incubated for 48 h...	37804995
Cytochrome P450 11B2, mitochondrial	IC50	=	8.7	nM	8.06	Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycor...	37804995
Cytochrome P450 11B1, mitochondrial	IC50	=	532.0	nM	6.27	Inhibition of human CYP11B1 expressed in human NCI-H295 cells incubated for 48 h...	37804995
Cytochrome P450 11B1, mitochondrial	IC50	=	745.0	nM	6.13	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