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

CHEMBL515661

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
C#CCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL515661
Phase Preclinical
Structure Type MOL
InChI Key SJZKQKNCZPWFBN-HNNXBMFYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

460.5
MW (Da)
2.36
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.49
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 C22H18F2N2O5S
MW 460.46
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.63

Activity Summary

EC50 2 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 EC50 7.3 7.3 50.1 1
Caspase-7
CHEMBL3468
 EC50 7.22 7.22 60.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 EC50 = 50.1 nM 7.3 Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-... 19049429
Caspase-7 EC50 = 60.4 nM 7.22 Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-... 19049429

Literature References

PubMed DOI Target Context # Activities
19049429 10.1021/jm801107u Caspase-3 1
19049429 10.1021/jm801107u Caspase-7 1
19049429 10.1021/jm801107u Caspase-1 1
19049429 10.1021/jm801107u Caspase-6 1
19049429 10.1021/jm801107u Caspase-8 1

Data from ChEMBL 36 via Core Engine