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Compound Detail

CHEMBL229991

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COc1cc(OC/C=C(/C)CCC=C(C)C)c(OC)cc1/C=C1/SC(=O)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL229991
Phase Preclinical
Structure Type MOL
InChI Key PLBQMFAYMYQASH-SDKQQHSKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
5.10
ALogP
6
HBA
1
HBD
73.9
PSA (Ų)
0.45
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27NO5S
MW 417.53
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.35

Activity Summary

IC50 1 meas. best 4.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.49 4.49 32130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 32130.0 nM 4.49 Inhibition of DPPH radical scavenging activity 17197183

Literature References

PubMed DOI Target Context # Activities
17197183 10.1016/j.bmcl.2006.12.040 Unchecked 1

Data from ChEMBL 36 via Core Engine