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Compound Detail

CHEMBL136166

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COc1cccc(-c2ccc3c(c2)C(C)(C)OC(=O)N3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL136166
Phase Preclinical
Structure Type MOL
InChI Key XCKPZLTYDJLOFR-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

283.3
MW (Da)
4.16
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.90
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17NO3
MW 283.33
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.26

Activity Summary

IC50 2 meas. best 7.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 IC50 7.71 7.565 19.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor IC50 = 19.5 nM 7.71 Antagonist activity against progesterone receptor (PR) in an alkaline phosphatas... 12238914
Progesterone receptor IC50 = 38.3 nM 7.42 Antagonist activity against progesterone receptor (PR) in an assay using PRE-luc... 12238914

Literature References

PubMed DOI Target Context # Activities
12238914 10.1021/jm025555e Progesterone receptor 2

Data from ChEMBL 36 via Core Engine