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Compound Detail

CHEMBL3360032

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COc1ccccc1CC(=O)n1sc2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3360032
Phase Preclinical
Structure Type MOL
InChI Key DLYWFYKLKHPATQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
2.95
ALogP
5
HBA
0
HBD
48.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13NO3S
MW 299.35
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.78

Activity Summary

IC50 2 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-7
CHEMBL3468
 IC50 6.68 6.68 207.2 1
Caspase-3
CHEMBL2334
 IC50 6.66 6.66 218.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-7 IC50 = 207.2 nM 6.68 Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrat... 25468037
Caspase-3 IC50 = 218.6 nM 6.66 Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrat... 25468037

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

Data from ChEMBL 36 via Core Engine