Compound Detail

CHEMBL5398781

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N#Cc1ccc(-c2cncc(-c3ccc(F)nc3)c2)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5398781
Phase	Preclinical
Structure Type	MOL
InChI Key	AHAYEIAGACOKAF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

309.7

MW (Da)

4.47

ALogP

HBA

HBD

49.6

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 8.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 11B2, mitochondrial CHEMBL2722	IC50	8.19	8.075	6.4	2
Cytochrome P450 11B1, mitochondrial CHEMBL1908	IC50	6.64	6.425	229.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 11B2, mitochondrial	IC50	=	6.4	nM	8.19	Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycor...	37804995
Cytochrome P450 11B2, mitochondrial	IC50	=	10.9	nM	7.96	Inhibition of human CYP11B2 expressed in human NCI-H295 cells incubated for 48 h...	37804995
Cytochrome P450 11B1, mitochondrial	IC50	=	229.0	nM	6.64	Inhibition of human CYP11B1 expressed in human NCI-H295 cells incubated for 48 h...	37804995
Cytochrome P450 11B1, mitochondrial	IC50	=	615.0	nM	6.21	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