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Compound Detail

CHEMBL101914

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CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccccc1)Oc1ccccc1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101914
Phase Preclinical
Structure Type MOL
InChI Key KGVGNTCIQIYLQU-UHFFFAOYSA-N
6
Targets
12
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

353.5
MW (Da)
6.44
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.54
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 C25H23NO
MW 353.47
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.52

Activity Summary

IC50 6 meas. best 6.65
Ki 4 meas. best 8.44
EC50 2 meas. best 6.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 Ki 8.44 8.44 3.6 2
Glucocorticoid receptor
CHEMBL2034
 Ki 6.81 6.81 154.0 1
Progesterone receptor
CHEMBL208
 EC50 6.81 6.81 156.0 2
Glucocorticoid receptor
CHEMBL2034
 IC50 6.65 6.65 226.0 1
Progesterone receptor
CHEMBL208
 IC50 6.54 6.54 290.0 1
CV-1
CHEMBL613507
 IC50 6.54 6.54 290.0 1
Estrogen receptor
CHEMBL2093866
 IC50 6.52 6.52 299.0 1
Mineralocorticoid receptor
CHEMBL1994
 IC50 6.45 6.45 354.0 1
Androgen receptor
CHEMBL1871
 IC50 6.13 6.13 745.0 1
Androgen receptor
CHEMBL1871
 Ki 5.73 5.73 1856.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor Ki = 3.6 nM 8.44 Binding affinity against human progesterone receptor 9784110
Progesterone receptor Ki = 3.6 nM 8.44 The binding affinity on Human progesterone receptor (hPR-A) using progesterone a... 9464360
Progesterone receptor EC50 = 156.0 nM 6.81 Effective concentration (EC50) against human progesterone receptor expressed in ... 9784110
Progesterone receptor EC50 = 156.0 nM 6.81 Agonistic activity to the human progesterone receptor (hPR)assayed in CV-1 cells... 9464360
Glucocorticoid receptor Ki = 154.0 nM 6.81 Binding affinity was determined on Human glucocorticoid receptor (hAR) using pro... 9464360
Glucocorticoid receptor IC50 = 226.0 nM 6.65 Antagonistic activity was determined in Human glucocorticoid receptor(hGR) of CV... 9464360
CV-1 IC50 = 290.0 nM 6.54 Inhibitory concentration in CV-1 cell 9784110
Progesterone receptor IC50 = 290.0 nM 6.54 Antagonistic activity was determined in Human progesterone receptor(hPR) of CV-1... 9464360
Estrogen receptor IC50 = 299.0 nM 6.52 Antagonistic activity was determined in Human estrogen receptor(hER) of CV-1 cel... 9464360
Mineralocorticoid receptor IC50 = 354.0 nM 6.45 Antagonistic activity was determined in Human mineralocorticoid receptor(hMR) of... 9464360
Androgen receptor IC50 = 745.0 nM 6.13 Antagonistic activity was determined in Human androgen receptor(hAR) of CV-1 cel... 9464360
Androgen receptor Ki = 1856.0 nM 5.73 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
9784110 10.1021/jm980366a Progesterone receptor 4
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
9784110 10.1021/jm980366a CV-1 1

Data from ChEMBL 36 via Core Engine