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Compound Detail

CHEMBL3133259

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COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4CF)ccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3133259
Phase Preclinical
Structure Type MOL
InChI Key DKRXATGOSDBMOO-HNNXBMFYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
2.55
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.66
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 C21H21FN2O5S
MW 432.47
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.27

Activity Summary

IC50 2 meas. best 8.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-7
CHEMBL3468
 IC50 8.02 8.02 9.6 1
Caspase-3
CHEMBL2334
 IC50 7.86 7.86 13.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-7 IC50 = 9.6 nM 8.02 Inhibition of recombinant human caspase-7 expressed in Escherichia coli using Ac... -
Caspase-3 IC50 = 13.7 nM 7.86 Inhibition of recombinant human caspase-3 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