Compound Detail

CHEMBL227784

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O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCCN3CC1CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL227784
Phase	Preclinical
Structure Type	MOL
InChI Key	HDJRNXPOUGPQHH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

324.3

MW (Da)

3.16

ALogP

HBA

HBD

45.3

PSA (Å²)

0.92

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.8

EC50 1 meas. best 8.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Androgen receptor CHEMBL1871	EC50	8.85	8.85	1.4	1
Androgen receptor CHEMBL1871	Ki	8.8	8.8	1.6	1
Progesterone receptor CHEMBL208	Ki	5.7	5.7	2000.0	1
Glucocorticoid receptor CHEMBL2034	Ki	5.06	5.06	8800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Androgen receptor	EC50	=	1.4	nM	8.85	Agonist activity at human androgen receptor expressed in CV1 cells by transcript...	17439112
Androgen receptor	Ki	=	1.6	nM	8.8	Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells	17439112
Progesterone receptor	Ki	=	2000.0	nM	5.7	Displacement of [3H]progesterone from human PRA	17439112
Glucocorticoid receptor	Ki	=	8800.0	nM	5.06	Displacement of radiolabeled Dexamethasone from human GR	17439112

PubMed	DOI	Target Context	# Activities
17439112	10.1021/jm061329j	Androgen receptor	5
17439112	10.1021/jm061329j	Progesterone receptor	1
17439112	10.1021/jm061329j	Glucocorticoid receptor	1
17439112	10.1021/jm061329j	Mineralocorticoid receptor	1

Data from ChEMBL 36 via Core Engine