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Compound Detail

CHEMBL476958

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COc1ccc(C(=O)/C=C/c2ccccn2)c(O)c1CN1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL476958
Phase Preclinical
Structure Type MOL
InChI Key MUUYVPCJAHLQPH-FNORWQNLSA-N
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
2.52
ALogP
6
HBA
1
HBD
71.9
PSA (Ų)
0.63
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 C20H22N2O4
MW 354.41
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.73

Activity Summary

IC50 4 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil
CHEMBL613710
 IC50 6.17 6.095 680.0 2
RAW264.7
CHEMBL612557
 IC50 5.76 5.365 1730.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.002342 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil IC50 = 680.0 nM 6.17 Inhibition of FMLP/CB-stimulated superoxide anion generation in human neutrophil... 21441032
Neutrophil IC50 = 950.0 nM 6.02 Inhibition of FMLP/CB-stimulated elastase release in human neutrophils treated f... 21441032
RAW264.7 IC50 = 1730.0 nM 5.76 Inhibition of LPS/IFNgamma-induced NO production in mouse RAW264.7 cells after 2... 21441032
RAW264.7 IC50 = 10800.0 nM 4.97 Cytotoxicity against mouse RAW264.7 cells assessed as cell viability after 4 hrs... 21441032

Literature References

PubMed DOI Target Context # Activities
21441032 10.1016/j.bmc.2011.02.038 Neutrophil 4
18602831 10.1016/j.bmc.2008.06.018 KB 2
21441032 10.1016/j.bmc.2011.02.038 RAW264.7 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