Compound Detail

CHEMBL225472

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COc1ccc2c(Cn3ccnc3)cc(=O)oc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL225472
Phase	Preclinical
Structure Type	MOL
InChI Key	RXGZIFUPFPVCQO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

256.3

MW (Da)

2.05

ALogP

HBA

HBD

57.3

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aromatase CHEMBL1978	IC50	6.55	6.55	280.0	6

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aromatase	IC50	=	280.0	nM	6.55	Inhibition of human placental microsome CYP19	15615528
Aromatase	IC50	=	281.84	nM	6.55	Inhibition of human placental microsome CYP19	15615528
Aromatase	IC50	=	280.0	nM	6.55	Inhibition of aromatase	18357974
Aromatase	IC50	=	280.0	nM	6.55	Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to...	19072235
Aromatase	IC50	=	280.0	nM	6.55	Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione a...	21341743
Aromatase	IC50	=	281.84	nM	6.55	Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo...	28622580

PubMed	DOI	Target Context	# Activities
15615528	10.1021/jm049535j	Aromatase	2
15615528	10.1021/jm049535j	Steroid 17-alpha-hydroxylase/17,20 lyase	1
18357974	10.1021/jm701314u	Aromatase	1
19072235	10.1021/jm800945c	Aromatase	1
21341743	10.1021/jm101120u	Aromatase	1
21341743	10.1021/jm101120u	Steroid 17-alpha-hydroxylase/17,20 lyase	1
28622580	10.1016/j.ejmech.2017.05.041	Aromatase	1

Data from ChEMBL 36 via Core Engine