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Compound Detail

CHEMBL3360048

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COc1ccc(CCC(=O)n2sc3ccccc3c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3360048
Phase Preclinical
Structure Type MOL
InChI Key WJGNHRNPMJTWAO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
3.34
ALogP
5
HBA
0
HBD
48.3
PSA (Ų)
0.74
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 C17H15NO3S
MW 313.38
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.67

Activity Summary

IC50 2 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.3 7.3 49.7 1
Caspase-7
CHEMBL3468
 IC50 7.29 7.29 51.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 49.7 nM 7.3 Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrat... 25468037
Caspase-7 IC50 = 51.9 nM 7.29 Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrat... 25468037

Literature References

PubMed DOI Target Context # Activities
25468037 10.1016/j.bmc.2014.11.005 Jurkat 2
25468037 10.1016/j.bmc.2014.11.005 Caspase-7 1
25468037 10.1016/j.bmc.2014.11.005 Caspase-3 1

Data from ChEMBL 36 via Core Engine