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Compound Detail

CHEMBL388493

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CC(C)=CCC/C(C)=C\COc1ccc(/C=C2/SC(=O)NC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL388493
Phase Preclinical
Structure Type MOL
InChI Key UIDQYPQAVOSSPD-LBFIDVBJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

357.5
MW (Da)
5.08
ALogP
4
HBA
1
HBD
55.4
PSA (Ų)
0.55
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 C20H23NO3S
MW 357.48
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.31

Activity Summary

IC50 1 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.01 5.01 9800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 9800.0 nM 5.01 Inhibition of DPPH radical scavenging activity 17197183

Literature References

PubMed DOI Target Context # Activities
17197183 10.1016/j.bmcl.2006.12.040 Mus musculus 8
17197183 10.1016/j.bmcl.2006.12.040 Unchecked 1

Data from ChEMBL 36 via Core Engine