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Compound Detail

CHEMBL3133147

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O=C1C(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3133147
Phase Preclinical
Structure Type MOL
InChI Key ZSLCIFACVMMVCF-HNNXBMFYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

447.4
MW (Da)
2.45
ALogP
6
HBA
0
HBD
117.9
PSA (Ų)
0.38
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 C20H18FN3O6S
MW 447.44
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.73

Activity Summary

IC50 3 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.89 7.89 12.8 1
Caspase-7
CHEMBL3468
 IC50 7.78 7.78 16.5 1
Caspase-1
CHEMBL4801
 IC50 5.33 5.33 4695.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 12.8 nM 7.89 Inhibition of recombinant human caspase-3 expressed in Escherichia coli using Ac... -
Caspase-7 IC50 = 16.5 nM 7.78 Inhibition of recombinant human caspase-7 expressed in Escherichia coli using Ac... -
Caspase-1 IC50 = 4695.0 nM 5.33 Inhibition of recombinant human caspase-1 expressed in Escherichia coli using Ac... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C2MD20249B Caspase-8 1
- 10.1039/C2MD20249B Caspase-7 1
- 10.1039/C2MD20249B Caspase-6 1
- 10.1039/C2MD20249B Caspase-3 1
- 10.1039/C2MD20249B Caspase-1 1
- 10.1039/C2MD20249B No relevant target 1

Data from ChEMBL 36 via Core Engine