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Compound Detail

CHEMBL363365

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C[C@@]12OC(=O)[C@]1(C(=O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL363365
Phase Preclinical
Structure Type MOL
InChI Key CWMIZGWZMGYVFU-QPNXVFALSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

311.8
MW (Da)
1.34
ALogP
4
HBA
1
HBD
72.5
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18ClNO4
MW 311.77
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 1.73

Activity Summary

IC50 2 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 IC50 5.09 5.045 8200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 8200.0 nM 5.09 Inhibition of chymotrypsin-like (CT-L) activity of rabbit 20S proteasome 15916417
Oryctolagus cuniculus IC50 = 10000.0 nM 5.0 Inhibition of trypsin-like (T-L) activity of rabbit 20S proteasome 15916417

Literature References

PubMed DOI Target Context # Activities
15916417 10.1021/jm048995+ Oryctolagus cuniculus 3
15916417 10.1021/jm048995+ RPMI-8226 1
15916417 10.1021/jm048995+ HEK293 1

Data from ChEMBL 36 via Core Engine