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Compound Detail

CHEMBL391494

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O=C(O)CC(NC(=O)c1ccccc1NC(=O)OCc1ccccc1)C(=O)CF
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL391494
Phase Preclinical
Structure Type MOL
InChI Key LJIGXMGGDXEACP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
2.55
ALogP
5
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 C20H19FN2O6
MW 402.38
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.52

Activity Summary

IC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 6.7 6.7 200.0 1
HeLa
CHEMBL399
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 200.0 nM 6.7 Inhibition of human recombinant caspase 3 by fluorometric assay 17889532
HeLa IC50 = 4000.0 nM 5.4 Inhibition of TNF-alpha-induced apoptosis in HeLa cells assessed as cell protect... 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