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Compound Detail

CHEMBL396625

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CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(NC(CC(C)C)C(=O)O)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL396625
Phase Preclinical
Structure Type MOL
InChI Key VHRFTKXADAZJCT-UVKLAMSESA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

584.7
MW (Da)
3.95
ALogP
8
HBA
4
HBD
167.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H44N4O7
MW 584.71
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness -0.25

Activity Summary

IC50 3 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
Caspase-7
CHEMBL3468
 IC50 5.46 5.46 3490.0 1
Caspase-1
CHEMBL4801
 IC50 5.26 5.26 5490.0 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 17251019
Caspase-7 IC50 = 3490.0 nM 5.46 Inhibition of human recombinant caspase 7 17251019
Caspase-1 IC50 = 5490.0 nM 5.26 Inhibition of human recombinant caspase 1 17251019

Literature References

PubMed DOI Target Context # Activities
17251019 10.1016/j.bmcl.2006.12.110 Caspase-1 1
17251019 10.1016/j.bmcl.2006.12.110 Caspase-3 1
17251019 10.1016/j.bmcl.2006.12.110 Caspase-7 1
17251019 10.1016/j.bmcl.2006.12.110 Caspase-8 1

Data from ChEMBL 36 via Core Engine