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

CHEMBL59905

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
COC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL59905
Phase Preclinical
Structure Type MOL
InChI Key SLQMNVJNDYLJSF-SECBINFHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
0.62
ALogP
5
HBA
1
HBD
92.8
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16N2O5S
MW 324.36
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.92

Activity Summary

IC50 1 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 18000.0 nM 4.75 Inhibition of recombinant human caspase-3 11384246

Literature References

PubMed DOI Target Context # Activities
11384246 10.1021/jm0100537 IGROV-1 2
11384246 10.1021/jm0100537 C20/A4 2
11384246 10.1021/jm0100537 Caspase-3 1

Data from ChEMBL 36 via Core Engine