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Compound Detail

CHEMBL3344054

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COc1ccccc1Nc1nnc(CSCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3344054
Phase Preclinical
Structure Type MOL
InChI Key COIOZXVCZHWFSM-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

471.7
MW (Da)
7.02
ALogP
7
HBA
2
HBD
67.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33N3O2S2
MW 471.69
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.22

Activity Summary

IC50 2 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 IC50 4.88 4.46 13170.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target IC50 = 13170.0 nM 4.88 Antioxidant activity assessed as inhibition of lipid peroxidation after 1 hr by ... 25299680
No relevant target IC50 = 90770.0 nM 4.04 Antioxidant activity assessed as DPPH free radical scavenging activity after 60 ... 25299680

Literature References

PubMed DOI Target Context # Activities
25299680 10.1016/j.ejmech.2014.10.001 No relevant target 4

Data from ChEMBL 36 via Core Engine