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Compound Detail

CHEMBL476129

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COc1ccc(/C=C/C(=O)c2cccs2)c(CN2CCCCC2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL476129
Phase Preclinical
Structure Type MOL
InChI Key YERXRSOYFALVTQ-VQHVLOKHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

357.5
MW (Da)
4.34
ALogP
5
HBA
1
HBD
49.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
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 2
Heavy Atoms 25
NP-Likeness -0.60

Activity Summary

IC50 1 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil
CHEMBL613710
 IC50 5.08 5.08 8320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil IC50 = 8320.0 nM 5.08 Inhibition of FMLP/CB-stimulated superoxide anion generation in human neutrophil... 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 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