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Compound Detail

CHEMBL3965314

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Cc1cc(-c2cccc(-c3ccccc3)c2)n(O)c(=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3965314
Phase Preclinical
Structure Type MOL
InChI Key MIFPURGYDRGWOH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

277.3
MW (Da)
3.73
ALogP
3
HBA
1
HBD
42.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15NO2
MW 277.32
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.32

Activity Summary

IC50 2 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.98 6.98 104.5 1
Astrocyte
CHEMBL614871
 IC50 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 104.5 nM 6.98 Cytoprotective activity in Sprague-Dawley rat primary astrocytes assessed as inh... 28089588
Astrocyte IC50 = 450.0 nM 6.35 Inhibition of H2O2-induced mitochondrial metabolic dysfunction in Sprague-Dawley... 28089588

Literature References

PubMed DOI Target Context # Activities
28089588 10.1016/j.bmc.2016.12.052 Astrocyte 2
28089588 10.1016/j.bmc.2016.12.052 NON-PROTEIN TARGET 2
28089588 10.1016/j.bmc.2016.12.052 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine