Compound Detail

CHEMBL5410140

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Fc1cc(-c2cncc3ccccc23)ccc1C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5410140
Phase	Preclinical
Structure Type	MOL
InChI Key	HLIHDKYFRZTHEH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

291.2

MW (Da)

5.06

ALogP

HBA

HBD

12.9

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 11B2, mitochondrial CHEMBL2722	IC50	7.78	7.71	16.6	2
Cytochrome P450 11B1, mitochondrial CHEMBL1908	IC50	6.33	6.13	462.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 11B2, mitochondrial	IC50	=	16.6	nM	7.78	Inhibition of human CYP11B2 expressed in human NCI-H295 cells incubated for 48 h...	37804995
Cytochrome P450 11B2, mitochondrial	IC50	=	22.9	nM	7.64	Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycor...	37804995
Cytochrome P450 11B1, mitochondrial	IC50	=	462.0	nM	6.33	Inhibition of human CYP11B1 expressed in human NCI-H295 cells incubated for 48 h...	37804995
Cytochrome P450 11B1, mitochondrial	IC50	=	1184.0	nM	5.93	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