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

CHEMBL101907

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(c1cc(C)cc(Br)c1)Oc1ccccc1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101907
Phase Preclinical
Structure Type MOL
InChI Key BDYFDDGUXXUNJN-UHFFFAOYSA-N
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

446.4
MW (Da)
7.51
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.42
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 C26H24BrNO
MW 446.39
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.31

Activity Summary

IC50 4 meas. best 6.78
Ki 3 meas. best 9.06
EC50 1 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 Ki 9.06 9.06 0.9 1
Progesterone receptor
CHEMBL208
 EC50 7.77 7.77 17.0 1
Glucocorticoid receptor
CHEMBL2034
 Ki 7.38 7.38 42.0 1
Glucocorticoid receptor
CHEMBL2034
 IC50 6.78 6.78 166.0 1
Estrogen receptor
CHEMBL2093866
 IC50 5.98 5.98 1037.0 1
Progesterone receptor
CHEMBL208
 IC50 5.96 5.96 1100.0 1
Androgen receptor
CHEMBL1871
 IC50 5.91 5.91 1236.0 1
Androgen receptor
CHEMBL1871
 Ki 5.46 5.46 3499.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor Ki = 0.87 nM 9.06 The binding affinity on Human progesterone receptor (hPR-A) using progesterone a... 9464360
Progesterone receptor EC50 = 17.0 nM 7.77 Agonistic activity to the human progesterone receptor (hPR)assayed in CV-1 cells... 9464360
Glucocorticoid receptor Ki = 42.0 nM 7.38 Binding affinity was determined on Human glucocorticoid receptor (hAR) using pro... 9464360
Glucocorticoid receptor IC50 = 166.0 nM 6.78 Antagonistic activity was determined in Human glucocorticoid receptor(hGR) of CV... 9464360
Estrogen receptor IC50 = 1037.0 nM 5.98 Antagonistic activity was determined in Human estrogen receptor(hER) of CV-1 cel... 9464360
Progesterone receptor IC50 = 1100.0 nM 5.96 Antagonistic activity was determined in Human progesterone receptor(hPR) of CV-1... 9464360
Androgen receptor IC50 = 1236.0 nM 5.91 Antagonistic activity was determined in Human androgen receptor(hAR) of CV-1 cel... 9464360
Androgen receptor Ki = 3499.0 nM 5.46 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