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Compound Detail

CHEMBL516105

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CC(C)=CCOc1ccc(C(=O)/C=C/c2sccc2C)c(O)c1CN1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL516105
Phase Preclinical
Structure Type MOL
InChI Key GVQJYSOXRPOPBG-FNORWQNLSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

427.6
MW (Da)
4.84
ALogP
6
HBA
1
HBD
59.0
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29NO4S
MW 427.57
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.40

Activity Summary

IC50 2 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 6.03 5.495 930.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 930.0 nM 6.03 Inhibition of LPS/IFNgamma-induced NO production in mouse RAW264.7 cells after 2... 21441032
RAW264.7 IC50 = 11000.0 nM 4.96 Cytotoxicity against mouse RAW264.7 cells assessed as cell viability after 4 hrs... 21441032

Literature References

PubMed DOI Target Context # Activities
18602831 10.1016/j.bmc.2008.06.018 KB 2
21441032 10.1016/j.bmc.2011.02.038 RAW264.7 2
21441032 10.1016/j.bmc.2011.02.038 Neutrophil 2
22055718 10.1016/j.bmc.2011.08.004 NON-PROTEIN TARGET 2
18602831 10.1016/j.bmc.2008.06.018 PC-3 1
18602831 10.1016/j.bmc.2008.06.018 MCF7 1

Data from ChEMBL 36 via Core Engine