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Compound Detail

CHEMBL236465

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Cc1ccc(NC(=O)OCc2ccccc2)c(C(=O)NC(CC(=O)O)C(=O)CF)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL236465
Phase Preclinical
Structure Type MOL
InChI Key NNNFOBXDUHWEQN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
2.86
ALogP
5
HBA
3
HBD
121.8
PSA (Ų)
0.58
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 C21H21FN2O6
MW 416.41
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.61

Activity Summary

IC50 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 6.58 6.58 260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 260.0 nM 6.58 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

Data from ChEMBL 36 via Core Engine