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Compound Detail

CHEMBL3915112

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Cc1cc(-c2ccc(-c3ccc(Cl)cc3)cc2)n(O)c(=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3915112
Phase Preclinical
Structure Type MOL
InChI Key JAOOOBLGULRKJH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

311.8
MW (Da)
4.38
ALogP
3
HBA
1
HBD
42.2
PSA (Ų)
0.71
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 C18H14ClNO2
MW 311.77
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.43

Activity Summary

IC50 2 meas. best 6.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.78 6.78 167.0 1
Astrocyte
CHEMBL614871
 IC50 6.21 6.21 610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 167.0 nM 6.78 Cytoprotective activity in Sprague-Dawley rat primary astrocytes assessed as inh... 28089588
Astrocyte IC50 = 610.0 nM 6.21 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