Compound Detail

CHEMBL94749

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CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(C)c1)Oc1ccc(F)cc1-3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL94749
Phase	Preclinical
Structure Type	MOL
InChI Key	NPDSJEIIHNPHHF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.9

MW (Da)

7.54

ALogP

HBA

HBD

21.3

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.31

EC50 2 meas. best 8.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Progesterone receptor CHEMBL208	Ki	9.31	9.31	0.5	2
Progesterone receptor CHEMBL208	EC50	8.57	8.57	2.7	2
Glucocorticoid receptor CHEMBL2034	Ki	6.68	6.68	210.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Progesterone receptor	Ki	=	0.49	nM	9.31	The binding affinity measured using baculovirus-expressed hPR-A in sf21 cells.	9464361
Progesterone receptor	Ki	=	0.49	nM	9.31	Binding affinity for human progesterone receptor isoform A expressed in CV-1 cel...	9667968
Progesterone receptor	EC50	=	2.7	nM	8.57	Agonistic activity was measured for modulation of hPR-B (human progesterone rece...	9464361
Progesterone receptor	EC50	=	2.7	nM	8.57	Effective concentration for half-maximal activation of human progesterone recept...	9667968
Glucocorticoid receptor	Ki	=	210.0	nM	6.68	Binding affinity for human glucocorticoid receptor expressed in CV-1 cells	9667968

PubMed	DOI	Target Context	# Activities
9464361	10.1021/jm9705770	Progesterone receptor	3
9667968	10.1021/jm980190c	Progesterone receptor	3
9667968	10.1021/jm980190c	Glucocorticoid receptor	1

Data from ChEMBL 36 via Core Engine