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Compound Detail

CHEMBL64123

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CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(Cl)cc1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL64123
Phase Preclinical
Structure Type MOL
InChI Key GZULQASDNRKTNT-UHFFFAOYSA-N
2
Targets
8
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

311.8
MW (Da)
5.51
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.69
QED
1
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18ClNO
MW 311.81
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.33

Activity Summary

EC50 4 meas. best 7.45
Ki 3 meas. best 8.44
IC50 1 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 Ki 8.44 8.0733 3.6 3
Progesterone receptor
CHEMBL208
 EC50 7.45 6.8075 35.7 4
Androgen receptor
CHEMBL1871
 IC50 6.1 6.1 788.0 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 was determined against hPR-A (human progesterone receptor) usin... 9873735
Progesterone receptor Ki = 12.9 nM 7.89 Binding affinity at human progesterone receptor. 12781198
Progesterone receptor Ki = 12.88 nM 7.89 Displacement of [3H]progesterone from Progesterone receptor 16821785
Progesterone receptor EC50 = 35.7 nM 7.45 Antagonistic activity at human progesterone receptor in CV-1 cells. 12781198
Progesterone receptor EC50 = 45.0 nM 7.35 Antagonist activity against hPR (human progesterone receptor) compared to that o... 9873735
Progesterone receptor EC50 = 171.0 nM 6.77 Effective concentration for human progesterone receptor in T47D human breast can... 12781198
Androgen receptor IC50 = 788.0 nM 6.1 Inhibition of antagonist activity towards Androgen receptor 12781198
Progesterone receptor EC50 = 2194.0 nM 5.66 Agonist activity was determined against hPR (human progesterone receptor) compar... 9873735

Literature References

PubMed DOI Target Context # Activities
12781198 10.1016/s0960-894x(03)00256-7 Progesterone receptor 7
9873735 10.1016/s0960-894x(98)00608-8 Progesterone receptor 5
12781198 10.1016/s0960-894x(03)00256-7 Androgen receptor 2
12781198 10.1016/s0960-894x(03)00256-7 Glucocorticoid receptor 2
12781198 10.1016/s0960-894x(03)00256-7 Estrogen receptor 2
12781198 10.1016/s0960-894x(03)00256-7 Mineralocorticoid receptor 2
16821785 10.1021/jm060234e Progesterone receptor 1

Data from ChEMBL 36 via Core Engine