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Compound Detail

CHEMBL3360061

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O=C(Cc1ccc(-c2ccccc2)cc1)n1sc2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3360061
Phase Preclinical
Structure Type MOL
InChI Key VMPMJRSSYGKAFD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
4.61
ALogP
4
HBA
0
HBD
39.1
PSA (Ų)
0.54
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 C21H15NO2S
MW 345.42
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.73

Activity Summary

IC50 2 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-7
CHEMBL3468
 IC50 6.94 6.94 115.0 1
Caspase-3
CHEMBL2334
 IC50 6.85 6.85 140.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-7 IC50 = 115.0 nM 6.94 Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrat... 25468037
Caspase-3 IC50 = 140.6 nM 6.85 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-7 1
25468037 10.1016/j.bmc.2014.11.005 Caspase-3 1

Data from ChEMBL 36 via Core Engine