Compound Detail

CHEMBL1801005

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CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(C#N)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1801005
Phase	Preclinical
Structure Type	MOL
InChI Key	FDXWONUERKJVPB-SFHVURJKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

377.5

MW (Da)

4.52

ALogP

HBA

HBD

86.0

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.69

Ki 2 meas. best 9.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glucocorticoid receptor CHEMBL2034	Ki	9.05	9.05	0.9	1
Progesterone receptor CHEMBL208	Ki	6.84	6.84	144.0	1
Glucocorticoid receptor CHEMBL2034	EC50	6.69	6.495	205.9	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glucocorticoid receptor	Ki	=	0.9	nM	9.05	Displacement of GS-red from GRapha by fluorescence polarization assay	21073190
Progesterone receptor	Ki	=	144.0	nM	6.84	Binding affinity to progesterone receptor by fluorescence polarization assay	21073190
Glucocorticoid receptor	EC50	=	205.9	nM	6.69	Transrepression activity of glucocorticoid receptor in human A549 cells assessed...	21073190
Glucocorticoid receptor	EC50	=	506.0	nM	6.3	Transrepression activity of glucocorticoid receptor in human A549 cells expressi...	21073190

PubMed	DOI	Target Context	# Activities
21073190	10.1021/jm100957a	Glucocorticoid receptor	8
21073190	10.1021/jm100957a	Progesterone receptor	1
21073190	10.1021/jm100957a	Androgen receptor	1

Data from ChEMBL 36 via Core Engine