Compound Detail

CHEMBL29482

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N#Cc1ccc(C(c2ccc(C#N)cc2)n2ccnc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL29482
Phase	Preclinical
Structure Type	MOL
InChI Key	NRXVWQIGPASRKU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

284.3

MW (Da)

3.26

ALogP

HBA

HBD

65.4

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aromatase CHEMBL1978	IC50	8.52	8.316	3.0	5

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aromatase	IC50	=	3.0	nM	8.52	Inhibition of human placental microsome CYP19	20413308
Aromatase	IC50	=	3.5	nM	8.46	In vitro inhibition of human placental Cytochrome P450 19A1	8496907
Aromatase	IC50	=	3.499	nM	8.46	Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo...	28622580
Aromatase	IC50	=	4.0	nM	8.4	Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate ...	21703734
Aromatase	IC50	=	18.2	nM	7.74	Inhibition of human placental microsome CYP19	16279787

PubMed	DOI	Target Context	# Activities
8496907	10.1021/jm00062a012	Aromatase	2
16279787	10.1021/jm058042r	Aromatase	1
20413308	10.1016/j.bmcl.2010.03.113	Aromatase	1
21703734	10.1016/j.ejmech.2011.05.074	Aromatase	1
21703734	10.1016/j.ejmech.2011.05.074	NCI-H295R	1
28622580	10.1016/j.ejmech.2017.05.041	Aromatase	1

Data from ChEMBL 36 via Core Engine