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Compound Detail

CHEMBL8115

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COc1c2c(cc(O)c1-c1cccs1)OCO2

Basic Information

ChEMBL ID CHEMBL8115
Phase Preclinical
Structure Type MOL
InChI Key ZFCSIWXVEBUMES-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
2.86
ALogP
5
HBA
1
HBD
47.9
PSA (Ų)
0.89
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 C12H10O4S
MW 250.28
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 0.38

Activity Summary

IC50 1 meas. best 4.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
IC50 4.36 4.36 44000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus IC50 = 44000.0 nM 4.36 Antioxidative activity was evaluated by using the lipid peroxidation of guinea p... 10230633

Literature References

PubMed DOI Target Context # Activities
10230633 10.1016/s0960-894x(99)00126-2 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine