Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL430855

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Br)c1)Oc1ccccc1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL430855
Phase Preclinical
Structure Type MOL
InChI Key YPUGASLTKIAOPT-UHFFFAOYSA-N
5
Targets
9
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

432.4
MW (Da)
7.21
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.44
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22BrNO
MW 432.36
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.29

Activity Summary

IC50 5 meas. best 6.58
Ki 3 meas. best 8.96
EC50 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 Ki 8.96 8.96 1.1 1
Progesterone receptor
CHEMBL208
 EC50 8.1 8.1 8.0 1
Glucocorticoid receptor
CHEMBL2034
 Ki 7.47 7.47 34.0 1
Glucocorticoid receptor
CHEMBL2034
 IC50 6.58 6.58 266.0 1
Androgen receptor
CHEMBL1871
 IC50 6.4 6.4 401.0 1
Mineralocorticoid receptor
CHEMBL1994
 IC50 5.97 5.97 1068.0 1
Estrogen receptor
CHEMBL2093866
 IC50 5.96 5.96 1095.0 1
Progesterone receptor
CHEMBL208
 IC50 5.95 5.95 1136.0 1
Androgen receptor
CHEMBL1871
 Ki 5.67 5.67 2138.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor Ki = 1.1 nM 8.96 The binding affinity on Human progesterone receptor (hPR-A) using progesterone a... 9464360
Progesterone receptor EC50 = 8.0 nM 8.1 Agonistic activity to the human progesterone receptor (hPR)assayed in CV-1 cells... 9464360
Glucocorticoid receptor Ki = 34.0 nM 7.47 Binding affinity was determined on Human glucocorticoid receptor (hAR) using pro... 9464360
Glucocorticoid receptor IC50 = 266.0 nM 6.58 Antagonistic activity was determined in Human glucocorticoid receptor(hGR) of CV... 9464360
Androgen receptor IC50 = 401.0 nM 6.4 Antagonistic activity was determined in Human androgen receptor(hAR) of CV-1 cel... 9464360
Mineralocorticoid receptor IC50 = 1068.0 nM 5.97 Antagonistic activity was determined in Human mineralocorticoid receptor(hMR) of... 9464360
Estrogen receptor IC50 = 1095.0 nM 5.96 Antagonistic activity was determined in Human estrogen receptor(hER) of CV-1 cel... 9464360
Progesterone receptor IC50 = 1136.0 nM 5.95 Antagonistic activity was determined in Human progesterone receptor(hPR) of CV-1... 9464360
Androgen receptor Ki = 2138.0 nM 5.67 Binding affinity was determined on Human androgen receptor (hAR) using progester... 9464360

Literature References

PubMed DOI Target Context # Activities
9464360 10.1021/jm9705768 Progesterone receptor 5
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