Compound Detail

CHEMBL3421779

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N#Cc1ccc(-c2cccnc2)c(OCCc2ccccc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3421779
Phase	Preclinical
Structure Type	MOL
InChI Key	TYMOGYMPNZWWKQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

300.4

MW (Da)

4.24

ALogP

HBA

HBD

45.9

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 11B1, mitochondrial CHEMBL1908	IC50	7.42	7.42	38.0	1
Cytochrome P450 11B2, mitochondrial CHEMBL2722	IC50	7.2	7.2	63.0	1
Aromatase CHEMBL1978	IC50	6.78	6.78	165.0	1
Cytochrome P450 11B1, mitochondrial CHEMBL4970	IC50	6.26	6.26	543.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 11B1, mitochondrial	IC50	=	38.0	nM	7.42	Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11...	25874338
Cytochrome P450 11B2, mitochondrial	IC50	=	63.0	nM	7.2	Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11...	25874338
Aromatase	IC50	=	165.0	nM	6.78	Inhibition of human CYP19 expressed in hamster fibroblast using 500 nM [1beta-3H...	25874338
Cytochrome P450 11B1, mitochondrial	IC50	=	543.0	nM	6.26	Inhibition of rat CYP11B1 expressed in hamster fibroblast using 500 nM [3H]-11-d...	25874338

PubMed	DOI	Target Context	# Activities
25874338	10.1016/j.ejmech.2015.04.013	Cytochrome P450 11B1, mitochondrial	2
25874338	10.1016/j.ejmech.2015.04.013	Cytochrome P450 11B2, mitochondrial	1
25874338	10.1016/j.ejmech.2015.04.013	Aromatase	1
25874338	10.1016/j.ejmech.2015.04.013	Unchecked	1
25874338	10.1016/j.ejmech.2015.04.013	No relevant target	1

Data from ChEMBL 36 via Core Engine