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Compound Detail

CHEMBL8139

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C=CCOc1cccc2c1-c1ccc3c(c1C(CC=C)O2)C(C)=CC(C)(C)N3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL8139
Phase Preclinical
Structure Type MOL
InChI Key SOCQBKFMZZQSJU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

373.5
MW (Da)
6.54
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.60
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27NO2
MW 373.50
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.56

Activity Summary

Ki 1 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 7.06 7.06 88.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 88.0 nM 7.06 Binding affinity towards human glucocorticoid receptor (GR) was determined using... 12620078

Literature References

PubMed DOI Target Context # Activities
12620078 10.1021/jm020335m Glucocorticoid receptor 5

Data from ChEMBL 36 via Core Engine