Compound Detail

CHEMBL286595

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CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)cc1)Oc1ccccc1-3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL286595
Phase	Preclinical
Structure Type	MOL
InChI Key	HTCMKQLSSZWFTP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

387.9

MW (Da)

7.10

ALogP

HBA

HBD

21.3

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H22ClNO
MW	387.91
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	0.28

Activity Summary

IC50 6 meas. best 6.47

Ki 5 meas. best 9.15

EC50 4 meas. best 7.85

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Progesterone receptor CHEMBL208	Ki	9.15	9.15	0.7	3
Progesterone receptor CHEMBL208	EC50	7.85	7.755	14.0	4
Glucocorticoid receptor CHEMBL2034	Ki	6.82	6.82	152.0	1
Glucocorticoid receptor CHEMBL2034	IC50	6.47	6.47	339.0	1
Progesterone receptor CHEMBL208	IC50	6.22	6.22	600.0	2
Mineralocorticoid receptor CHEMBL1994	IC50	5.82	5.82	1525.0	1
Androgen receptor CHEMBL1871	IC50	5.81	5.81	1550.0	1
Estrogen receptor CHEMBL2093866	IC50	5.74	5.74	1803.0	1
Androgen receptor CHEMBL1871	Ki	5.57	5.57	2685.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Progesterone receptor	Ki	=	0.7	nM	9.15	Compound was evaluated for its binding affinity against baculovirus expressed Pr...	10212133
Progesterone receptor	Ki	=	0.7	nM	9.15	The binding affinity measured using baculovirus-expressed hPR-A in sf21 cells.	9464361
Progesterone receptor	Ki	=	0.7	nM	9.15	The binding affinity on Human progesterone receptor (hPR-A) using progesterone a...	9464360
Progesterone receptor	EC50	=	14.0	nM	7.85	Compound was tested for agonistic activity by cotransfection assay against human...	10212133
Progesterone receptor	EC50	=	14.0	nM	7.85	Agonistic activity to the human progesterone receptor (hPR)assayed in CV-1 cells...	9464360
Progesterone receptor	EC50	=	15.0	nM	7.82	Agonistic activity was measured for modulation of hPR-B (human progesterone rece...	9464361
Progesterone receptor	EC50	=	32.0	nM	7.5	Agonistic effect on transcriptional activity in T47D cells expressing human Prog...	10212133
Glucocorticoid receptor	Ki	=	152.0	nM	6.82	Binding affinity was determined on Human glucocorticoid receptor (hAR) using pro...	9464360
Glucocorticoid receptor	IC50	=	339.0	nM	6.47	Antagonistic activity was determined in Human glucocorticoid receptor(hGR) of CV...	9464360
Progesterone receptor	IC50	=	600.0	nM	6.22	Antagonistic activity by cotransfection assay against human Progesterone recepto...	10212133
Progesterone receptor	IC50	=	600.0	nM	6.22	Antagonistic activity was determined in Human progesterone receptor(hPR) of CV-1...	9464360
Mineralocorticoid receptor	IC50	=	1525.0	nM	5.82	Antagonistic activity was determined in Human mineralocorticoid receptor(hMR) of...	9464360
Androgen receptor	IC50	=	1550.0	nM	5.81	Antagonistic activity was determined in Human androgen receptor(hAR) of CV-1 cel...	9464360
Estrogen receptor	IC50	=	1803.0	nM	5.74	Antagonistic activity was determined in Human estrogen receptor(hER) of CV-1 cel...	9464360
Androgen receptor	Ki	=	2685.0	nM	5.57	Binding affinity was determined on Human androgen receptor (hAR) using progester...	9464360

Literature References

PubMed	DOI	Target Context	# Activities
10212133	10.1021/jm980723h	Progesterone receptor	7
9464360	10.1021/jm9705768	Progesterone receptor	5
9464361	10.1021/jm9705770	Progesterone receptor	3
9464360	10.1021/jm9705768	Androgen receptor	3
9464360	10.1021/jm9705768	Glucocorticoid receptor	3
9464360	10.1021/jm9705768	Mineralocorticoid receptor	2
9464360	10.1021/jm9705768	Estrogen receptor	2

Data from ChEMBL 36 via Core Engine