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

CHEMBL3360028

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=C(Cc1ccccc1)n1sc2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3360028
Phase Preclinical
Structure Type MOL
InChI Key MIRPJNSLZMOWQE-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

269.3
MW (Da)
2.95
ALogP
4
HBA
0
HBD
39.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11NO2S
MW 269.32
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.86

Activity Summary

IC50 3 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-7
CHEMBL3468
 IC50 6.57 6.57 268.7 1
Caspase-3
CHEMBL2334
 IC50 6.53 6.53 292.1 1
Unchecked
CHEMBL612545
 IC50 6.31 6.31 488.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-7 IC50 = 268.7 nM 6.57 Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrat... 25468037
Caspase-3 IC50 = 292.1 nM 6.53 Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrat... 25468037
Unchecked IC50 = 488.0 nM 6.31 Inhibition of wild type Candida albicans Fructose-1,6-Bisphosphate Aldolase tran... 35099959

Literature References

PubMed DOI Target Context # Activities
25468037 10.1016/j.bmc.2014.11.005 Caspase-3 1
25468037 10.1016/j.bmc.2014.11.005 Caspase-7 1
35099959 10.1021/acs.jmedchem.1c02102 Unchecked 1

Data from ChEMBL 36 via Core Engine