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Compound Detail

CHEMBL521141

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Cn1c(C#N)ccc1-c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)OCC(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL521141
Phase Preclinical
Structure Type MOL
InChI Key QVCTUHPLHIIYHT-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
4.82
ALogP
4
HBA
1
HBD
67.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H21N3O2
MW 419.48
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.27

Activity Summary

IC50 2 meas. best 7.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 IC50 7.84 7.64 14.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor IC50 = 14.3 nM 7.84 Antagonist activity at progesterone receptor assessed as progesterone-induced al... 18722119
Progesterone receptor IC50 = 36.0 nM 7.44 Displacement of [3H]progesterone from progesterone receptor in human T47D cells 18722119

Literature References

PubMed DOI Target Context # Activities
18722119 10.1016/j.bmcl.2008.08.015 Progesterone receptor 2

Data from ChEMBL 36 via Core Engine