Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3133252

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3133252
Phase Preclinical
Structure Type MOL
InChI Key HBEKNGSODXFMMQ-HNNXBMFYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
2.54
ALogP
4
HBA
0
HBD
74.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19FN2O4S
MW 402.45
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.37

Activity Summary

IC50 2 meas. best 7.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.86 7.86 13.9 1
Caspase-7
CHEMBL3468
 IC50 7.69 7.69 20.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 13.9 nM 7.86 Inhibition of recombinant human caspase-3 expressed in Escherichia coli using Ac... -
Caspase-7 IC50 = 20.4 nM 7.69 Inhibition of recombinant human caspase-7 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