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Compound Detail

CHEMBL309407

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COc1cc(/C=C2\C(=O)ON=C2c2cccs2)ccc1OC(C)=O

Basic Information

ChEMBL ID CHEMBL309407
Phase Preclinical
Structure Type MOL
InChI Key LSLRTDUVWHBJMX-WQLSENKSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
3.03
ALogP
7
HBA
0
HBD
74.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13NO5S
MW 343.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.61

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 11000.0 nM 4.96 Inhibitory activity against protein kinase C from Jurkat cells. -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)80408-X Unchecked 2
- 10.1016/S0960-894X(01)80408-X Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine