Compound Detail

CHEMBL114607

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CC1=CC(C)(C)Nc2ccc3c(c21)C(CCC(C)C)Oc1ccccc1-3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL114607
Phase	Preclinical
Structure Type	MOL
InChI Key	NVTFLQJKFXTAOZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

347.5

MW (Da)

6.83

ALogP

HBA

HBD

21.3

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.77

EC50 2 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Progesterone receptor CHEMBL208	Ki	8.77	8.77	1.7	1
Progesterone receptor CHEMBL208	EC50	7.89	7.2	13.0	2
Glucocorticoid receptor CHEMBL2034	Ki	6.8	6.8	158.0	1
Androgen receptor CHEMBL1871	Ki	5.83	5.83	1485.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Progesterone receptor	Ki	=	1.7	nM	8.77	Binding affinity was determined against hPR-A (human progesterone receptor) usin...	9873735
Progesterone receptor	EC50	=	13.0	nM	7.89	Agonist activity was determined against hPR (human progesterone receptor) compar...	9873735
Glucocorticoid receptor	Ki	=	158.0	nM	6.8	Displacement of Dexamethasone from human glucocorticoid receptor	9873735
Progesterone receptor	EC50	=	307.0	nM	6.51	Antagonist activity against hPR (human progesterone receptor) compared to that o...	9873735
Androgen receptor	Ki	=	1485.0	nM	5.83	Displacement of DHT from human androgen receptor	9873735

PubMed	DOI	Target Context	# Activities
9873735	10.1016/s0960-894x(98)00608-8	Progesterone receptor	5
9873735	10.1016/s0960-894x(98)00608-8	Androgen receptor	1
9873735	10.1016/s0960-894x(98)00608-8	Glucocorticoid receptor	1

Data from ChEMBL 36 via Core Engine