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Compound Detail

CHEMBL237088

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O=C(O)CC(NC(=O)c1sccc1NC(=O)OCc1ccccc1)C(=O)CF
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL237088
Phase Preclinical
Structure Type MOL
InChI Key QOSKMNWGOGDUAS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

408.4
MW (Da)
2.61
ALogP
6
HBA
3
HBD
121.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17FN2O6S
MW 408.41
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.83

Activity Summary

IC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 100.0 nM 7.0 Inhibition of human recombinant caspase 3 by fluorometric assay 17889532

Literature References

PubMed DOI Target Context # Activities
17889532 10.1016/j.bmcl.2007.09.030 Caspase-3 1
17889532 10.1016/j.bmcl.2007.09.030 HeLa 1

Data from ChEMBL 36 via Core Engine