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Compound Detail

CHEMBL4467621

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Cc1cc(O)cc2oc(=O)c(C(=O)CCN3CCCCC3)cc12.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4467621
Phase Preclinical
Structure Type MOL
InChI Key VTMUESPSZVPYNV-UHFFFAOYSA-N
Parent Compound CHEMBL4597118
Active Moiety CHEMBL4597118
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
2.87
ALogP
5
HBA
1
HBD
70.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22ClNO4
MW 351.83
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.32

Activity Summary

IC50 3 meas. best 6.96
EC50 1 meas. best 4.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.96 6.96 110.0 1
SH-SY5Y
CHEMBL614910
 EC50 4.08 4.08 83660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 110.0 nM 6.96 Anti-neuroinflammatory activity in human BV2 cells assessed as inhibition of LPS... 31005056
SH-SY5Y EC50 = 83660.0 nM 4.08 Neuroprotection against H2O2-induced cell death in human SH-SY5Y cells assessed ... 31005056

Literature References

PubMed DOI Target Context # Activities
31005056 10.1016/j.ejmech.2019.04.016 Unchecked 2
31005056 10.1016/j.ejmech.2019.04.016 SH-SY5Y 2
31005056 10.1016/j.ejmech.2019.04.016 Amine oxidase [flavin-containing] A 1
31005056 10.1016/j.ejmech.2019.04.016 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine