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Compound Detail

CHEMBL65079

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

Basic Information

ChEMBL ID CHEMBL65079
Phase Preclinical
Structure Type MOL
InChI Key GXFYVOIWLKLUCK-UHFFFAOYSA-N
3
Targets
10
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

295.4
MW (Da)
4.99
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18FNO
MW 295.36
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.21

Activity Summary

EC50 4 meas. best 7.58
IC50 3 meas. best 6.47
Ki 3 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 Ki 8.21 7.8767 6.1 3
Progesterone receptor
CHEMBL208
 EC50 7.58 6.8075 26.0 4
Progesterone receptor
CHEMBL208
 IC50 6.47 6.47 335.0 1
Androgen receptor
CHEMBL1871
 IC50 5.9 5.9 1248.0 1
Mineralocorticoid receptor
CHEMBL1994
 IC50 5.5 5.5 3162.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor Ki = 6.1 nM 8.21 Binding affinity was determined against hPR-A (human progesterone receptor) usin... 9873735
Progesterone receptor Ki = 19.3 nM 7.71 Binding affinity at human progesterone receptor. 12781198
Progesterone receptor Ki = 19.5 nM 7.71 Displacement of [3H]progesterone from Progesterone receptor 16821785
Progesterone receptor EC50 = 26.0 nM 7.58 Antagonist activity against hPR (human progesterone receptor) compared to that o... 9873735
Progesterone receptor EC50 = 30.3 nM 7.52 Antagonistic activity at human progesterone receptor in CV-1 cells. 12781198
Progesterone receptor IC50 = 335.0 nM 6.47 Inhibition of human progesterone receptor activation in T47D human breast cancer... 12781198
Progesterone receptor EC50 = 351.0 nM 6.46 Effective concentration for human progesterone receptor in T47D human breast can... 12781198
Androgen receptor IC50 = 1248.0 nM 5.9 Inhibition of antagonist activity towards Androgen receptor 12781198
Progesterone receptor EC50 = 2112.0 nM 5.67 Agonist activity was determined against hPR (human progesterone receptor) compar... 9873735
Mineralocorticoid receptor IC50 = 3162.0 nM 5.5 Inhibition of antagonist activity towards mineralocorticoid receptor (hMR) 12781198

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