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Compound Detail

CHEMBL141361

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COc1cccc2c1-c1ccc3c(c1C(CC(=O)N(C)C)O2)C(C)=CC(C)(C)N3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL141361
Phase Preclinical
Structure Type MOL
InChI Key GWHOLYNFWRVFLD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
4.88
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.81
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 C24H28N2O3
MW 392.50
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.19

Activity Summary

Ki 1 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 6.29 6.29 511.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 511.0 nM 6.29 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