Compound Detail

CHEMBL422444

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CSc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL422444
Phase	Preclinical
Structure Type	MOL
InChI Key	ISFPMZBOTSJQDY-QRVIBDJDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

429.6

MW (Da)

7.71

ALogP

HBA

HBD

21.3

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 8.21

Ki 2 meas. best 9.23

IC50 1 meas. best 6.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Progesterone receptor CHEMBL208	Ki	9.23	9.23	0.6	1
Progesterone receptor CHEMBL208	EC50	8.21	7.8	6.2	2
Glucocorticoid receptor CHEMBL2034	Ki	6.41	6.41	386.0	1
Glucocorticoid receptor CHEMBL2034	IC50	6.07	6.07	860.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Progesterone receptor	Ki	=	0.59	nM	9.23	Binding affinity towards human progesterone receptor A isoform using progesteron...	12954062
Progesterone receptor	EC50	=	6.2	nM	8.21	Agonistic activity against human progesterone receptor in CV-1 cells	12954062
Progesterone receptor	EC50	=	41.0	nM	7.39	Agonistic activity against human progesterone receptor in T47D breast cancer cel...	12954062
Glucocorticoid receptor	Ki	=	386.0	nM	6.41	Inhibition of Dexamethasone binding to human glucocorticoid receptor expressed i...	12954062
Glucocorticoid receptor	IC50	=	860.0	nM	6.07	Inhibition of human glucocorticoid receptor at 10e-12 to 10e-5 M	12954062

PubMed	DOI	Target Context	# Activities
12954062	10.1021/jm020477g	Progesterone receptor	5
12954062	10.1021/jm020477g	Unchecked	4
12954062	10.1021/jm020477g	Glucocorticoid receptor	3
12954062	10.1021/jm020477g	Androgen receptor	1

Data from ChEMBL 36 via Core Engine