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Compound Detail

CHEMBL64294

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CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc([N+](=O)[O-])cc1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL64294
Phase Preclinical
Structure Type MOL
InChI Key WFOHHEVAQLCSFM-UHFFFAOYSA-N
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
4.76
ALogP
4
HBA
1
HBD
64.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N2O3
MW 322.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.07

Activity Summary

IC50 4 meas. best 7.22
EC50 2 meas. best 7.54
Ki 2 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 Ki 8.17 8.17 6.8 2
Progesterone receptor
CHEMBL208
 EC50 7.54 7.065 28.6 2
Androgen receptor
CHEMBL1871
 IC50 7.22 7.22 60.0 1
Progesterone receptor
CHEMBL208
 IC50 6.82 6.82 152.0 1
Glucocorticoid receptor
CHEMBL2034
 IC50 6.16 6.16 689.0 1
Mineralocorticoid receptor
CHEMBL1994
 IC50 5.72 5.72 1889.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor Ki = 6.8 nM 8.17 Binding affinity at human progesterone receptor. 12781198
Progesterone receptor Ki = 6.761 nM 8.17 Displacement of [3H]progesterone from Progesterone receptor 16821785
Progesterone receptor EC50 = 28.6 nM 7.54 Antagonistic activity at human progesterone receptor in CV-1 cells. 12781198
Androgen receptor IC50 = 60.0 nM 7.22 Inhibition of antagonist activity towards Androgen receptor 12781198
Progesterone receptor IC50 = 152.0 nM 6.82 Inhibition of human progesterone receptor activation in T47D human breast cancer... 12781198
Progesterone receptor EC50 = 257.0 nM 6.59 Effective concentration for human progesterone receptor in T47D human breast can... 12781198
Glucocorticoid receptor IC50 = 689.0 nM 6.16 Inhibition of antagonist activity towards glucocorticoid receptor 12781198
Mineralocorticoid receptor IC50 = 1889.0 nM 5.72 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
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