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Compound Detail

CHEMBL140553

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COc1cccc2c1-c1ccc3c(c1CO2)C(C)=CC(C)(C)N3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL140553
Phase Preclinical
Structure Type MOL
InChI Key VBUUALSHELCWMH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
4.86
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.82
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 C20H21NO2
MW 307.39
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.62

Activity Summary

Ki 1 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 6.68 6.68 208.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 208.0 nM 6.68 Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]dexameth... 11728194

Literature References

PubMed DOI Target Context # Activities
11728194 10.1021/jm010367u Glucocorticoid receptor 5
11728194 10.1021/jm010367u Progesterone receptor 1

Data from ChEMBL 36 via Core Engine