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Compound Detail

CHEMBL524194

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C=C(F)CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL524194
Phase Preclinical
Structure Type MOL
InChI Key HCWVNDBXTZOJJT-LBPRGKRZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
1.50
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19FN2O5S
MW 382.41
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.17

Activity Summary

IC50 2 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-7
CHEMBL3468
 IC50 6.58 6.58 266.0 1
Caspase-3
CHEMBL2334
 IC50 6.3 6.3 499.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-7 IC50 = 266.0 nM 6.58 Inhibition of human recombinant caspase 7 19299147
Caspase-3 IC50 = 499.0 nM 6.3 Inhibition of human recombinant caspase 3 19299147

Literature References

PubMed DOI Target Context # Activities
19299147 10.1016/j.bmc.2009.02.048 Caspase-3 1
19299147 10.1016/j.bmc.2009.02.048 Caspase-7 1

Data from ChEMBL 36 via Core Engine