Compound Detail

CHEMBL350877

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CC1(C)C=Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL350877
Phase	Preclinical
Structure Type	MOL
InChI Key	MMLSXRYBGYGQEP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

294.3

MW (Da)

4.18

ALogP

HBA

HBD

45.1

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.57

Ki 2 meas. best 7.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Androgen receptor CHEMBL1871	IC50	7.57	7.405	27.0	2
Androgen receptor CHEMBL1871	Ki	7.14	7.105	73.0	2
Progesterone receptor CHEMBL208	IC50	6.41	6.41	390.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Androgen receptor	IC50	=	27.0	nM	7.57	Antagonist activity at human androgen receptor expressed in CV1 cells	17257838
Androgen receptor	IC50	=	58.0	nM	7.24	Antagonistic activity against human androgen receptor (hAR) in co-transfected CV...	9484511
Androgen receptor	Ki	=	73.0	nM	7.14	Binding affinity to human androgen receptor expressed in CV1 cells	17257838
Androgen receptor	Ki	=	86.0	nM	7.07	Binding affinity for human androgen receptor in transiently-transfected COS-1 ce...	9484511
Progesterone receptor	IC50	=	390.0	nM	6.41	Antagonistic activity against human progesterone receptor B (hPR-B) in co-transf...	9484511

PubMed	DOI	Target Context	# Activities
9484511	10.1021/jm970699s	Androgen receptor	3
17257838	10.1016/j.bmcl.2007.01.007	Androgen receptor	3
9484511	10.1021/jm970699s	Progesterone receptor	2

Data from ChEMBL 36 via Core Engine