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Compound Detail

CHEMBL513513

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C=CCCCCCCCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL513513
Phase Preclinical
Structure Type MOL
InChI Key VMHZRSKJCWWRNQ-FQEVSTJZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
4.32
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.23
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H36N2O5S
MW 476.64
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness -0.70

Activity Summary

IC50 2 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.13 7.13 74.0 1
Caspase-7
CHEMBL3468
 IC50 6.96 6.96 111.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 74.0 nM 7.13 Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fl... 19445513
Caspase-7 IC50 = 111.0 nM 6.96 Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fl... 19445513

Literature References

PubMed DOI Target Context # Activities
19445513 10.1021/jm8015014 Caspase-1 1
19445513 10.1021/jm8015014 Caspase-3 1
19445513 10.1021/jm8015014 Caspase-6 1
19445513 10.1021/jm8015014 Caspase-7 1

Data from ChEMBL 36 via Core Engine