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Compound Detail

CHEMBL83964

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O=C(O)C[C@H](NC(=O)c1cncc(Br)c1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL83964
Phase Preclinical
Structure Type MOL
InChI Key LYVVJMPZFAGMTC-ZETCQYMHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

317.1
MW (Da)
0.50
ALogP
4
HBA
3
HBD
116.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H9BrN2O5
MW 317.10
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.65

Activity Summary

IC50 1 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 5.21 5.21 6117.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 6117.0 nM 5.21 Inhibitory concentration of compound against caspase-3 15115390

Literature References

PubMed DOI Target Context # Activities
15115390 10.1021/jm0305523 Caspase-3 1

Data from ChEMBL 36 via Core Engine