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Compound Detail

CHEMBL514199

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CC(C)Oc1cc(O)c(C(=O)/C=C/c2cccs2)cc1CN1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL514199
Phase Preclinical
Structure Type MOL
InChI Key QYSCMOHHHOZMTO-AATRIKPKSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

387.5
MW (Da)
3.97
ALogP
6
HBA
1
HBD
59.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25NO4S
MW 387.50
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.25

Activity Summary

IC50 3 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 6.64 5.48 230.0 2
Neutrophil
CHEMBL613710
 IC50 4.71 4.71 19390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 230.0 nM 6.64 Inhibition of LPS/IFNgamma-induced NO production in mouse RAW264.7 cells after 2... 21441032
Neutrophil IC50 = 19390.0 nM 4.71 Inhibition of FMLP/CB-stimulated superoxide anion generation in human neutrophil... 21441032
RAW264.7 IC50 = 47700.0 nM 4.32 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