Compound Detail

CHEMBL299512

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C=C1C=C(C)CC(C)(C)C1Cc1ccc([N+](=O)[O-])c(C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL299512
Phase	Preclinical
Structure Type	MOL
InChI Key	ARDKBOYBRBHJCL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

285.4

MW (Da)

4.99

ALogP

HBA

HBD

43.1

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.54

IC50 2 meas. best 6.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Progesterone receptor CHEMBL208	Ki	7.54	7.54	28.8	1
Progesterone receptor CHEMBL208	IC50	6.29	6.02	510.0	2
Androgen receptor CHEMBL1871	Ki	5.57	5.57	2698.0	1
Glucocorticoid receptor CHEMBL2034	Ki	5.17	5.17	6812.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Progesterone receptor	Ki	=	28.8	nM	7.54	Binding affinity determined for human Progesterone receptor A isoform	8627601
Progesterone receptor	IC50	=	510.0	nM	6.29	Antagonistic potency to the human progesterone receptor measured in the T-47D al...	8627601
Progesterone receptor	IC50	=	1800.0	nM	5.75	Concentration required to give half-maximal inhibition against human Progesteron...	8627601
Androgen receptor	Ki	=	2698.0	nM	5.57	Binding affinity determined against human Androgen receptor	8627601
Glucocorticoid receptor	Ki	=	6812.0	nM	5.17	Binding affinity was determined for human glucocorticoid receptor(hGR).	8627601

PubMed	DOI	Target Context	# Activities
8627601	10.1021/jm950747d	Progesterone receptor	6
8627601	10.1021/jm950747d	Glucocorticoid receptor	1
8627601	10.1021/jm950747d	Androgen receptor	1
8627601	10.1021/jm950747d	Estrogen receptor	1

Data from ChEMBL 36 via Core Engine