Compound Detail

CHEMBL104183

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CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Cl)c1)Oc1ccc(Cl)cc1-3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL104183
Phase	Preclinical
Structure Type	MOL
InChI Key	YTMMXBWUMWUPPN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

422.4

MW (Da)

7.75

ALogP

HBA

HBD

21.3

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.32

EC50 2 meas. best 8.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Progesterone receptor CHEMBL208	Ki	9.32	9.32	0.5	2
Progesterone receptor CHEMBL208	EC50	8.44	8.44	3.6	2
Glucocorticoid receptor CHEMBL2034	Ki	8.2	8.2	6.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Progesterone receptor	Ki	=	0.48	nM	9.32	The binding affinity measured using baculovirus-expressed hPR-A in sf21 cells.	9464361
Progesterone receptor	Ki	=	0.48	nM	9.32	Binding affinity for human progesterone receptor isoform A expressed in CV-1 cel...	9667968
Progesterone receptor	EC50	=	3.6	nM	8.44	Agonistic activity was measured for modulation of hPR-B (human progesterone rece...	9464361
Progesterone receptor	EC50	=	3.6	nM	8.44	Effective concentration for half-maximal activation of human progesterone recept...	9667968
Glucocorticoid receptor	Ki	=	6.3	nM	8.2	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