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Compound Detail

CHEMBL3964897

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

Basic Information

ChEMBL ID CHEMBL3964897
Phase Preclinical
Structure Type MOL
InChI Key GNNXCXPUJGUUEC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
5.03
ALogP
3
HBA
1
HBD
42.2
PSA (Ų)
0.67
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23NO2
MW 333.43
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.41

Activity Summary

IC50 2 meas. best 6.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.93 6.93 117.7 1
Astrocyte
CHEMBL614871
 IC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 117.7 nM 6.93 Cytoprotective activity in Sprague-Dawley rat primary astrocytes assessed as inh... 28089588
Astrocyte IC50 = 300.0 nM 6.52 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 NON-PROTEIN TARGET 8
28089588 10.1016/j.bmc.2016.12.052 Astrocyte 6
28089588 10.1016/j.bmc.2016.12.052 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine