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Compound Detail

CHEMBL4475218

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Cl.O=C(CCN1CCOCC1)c1cc2ccc(O)cc2oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4475218
Phase Preclinical
Structure Type MOL
InChI Key FTRKDTIZQGQNCX-UHFFFAOYSA-N
Parent Compound CHEMBL4598147
Active Moiety CHEMBL4598147
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

303.3
MW (Da)
1.40
ALogP
6
HBA
1
HBD
80.0
PSA (Ų)
0.68
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 C16H18ClNO5
MW 339.78
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.54

Activity Summary

IC50 3 meas. best 8.0
EC50 1 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.0 8.0 10.0 1
SH-SY5Y
CHEMBL614910
 EC50 4.64 4.64 22890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10.0 nM 8.0 Anti-neuroinflammatory activity in human BV2 cells assessed as inhibition of LPS... 31005056
SH-SY5Y EC50 = 22890.0 nM 4.64 Neuroprotection against L-glutamic acid-induced cell death in human SH-SY5Y cell... 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