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Compound Detail

CHEMBL3781761

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O=C(O)[C@@H]1CSC(c2cccc(Cl)c2Cl)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3781761
Phase Preclinical
Structure Type MOL
InChI Key FSJLLKDTVQKJBN-JAVCKPHESA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

278.2
MW (Da)
2.78
ALogP
3
HBA
2
HBD
49.3
PSA (Ų)
0.87
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 C10H9Cl2NO2S
MW 278.16
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.55

Activity Summary

IC50 2 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 IC50 4.33 4.27 46200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target IC50 = 46200.0 nM 4.33 Antioxidant activity assessed as DPPH free radical scavenging activity treated w... 27017266
No relevant target IC50 = 61700.0 nM 4.21 Antioxidant activity assessed as DPPH free radical scavenging activity treated w... 27017266

Literature References

PubMed DOI Target Context # Activities
27017266 10.1016/j.ejmech.2016.03.019 No relevant target 16
27017266 10.1016/j.ejmech.2016.03.019 ADMET 12

Data from ChEMBL 36 via Core Engine