Compound Detail

CHEMBL5409957

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CCOc1cncc(-c2ccc(C#N)c(F)c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5409957
Phase	Preclinical
Structure Type	MOL
InChI Key	QWGMHLJVSGXXTL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

242.2

MW (Da)

3.16

ALogP

HBA

HBD

45.9

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 8.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 11B2, mitochondrial CHEMBL2722	IC50	8.72	8.655	1.9	2
Cytochrome P450 11B1, mitochondrial CHEMBL1908	IC50	7.61	7.35	24.3	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 11B2, mitochondrial	IC50	=	1.9	nM	8.72	Inhibition of human CYP11B2 expressed in human NCI-H295 cells incubated for 48 h...	37804995
Cytochrome P450 11B2, mitochondrial	IC50	=	2.6	nM	8.59	Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycor...	37804995
Cytochrome P450 11B1, mitochondrial	IC50	=	24.3	nM	7.61	Inhibition of human CYP11B1 expressed in human NCI-H295 cells incubated for 48 h...	37804995
Cytochrome P450 11B1, mitochondrial	IC50	=	81.1	nM	7.09	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