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Compound Detail

CHEMBL9698

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N[C@@H](Cc1onc(O)c1-c1ccccc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL9698
Phase Preclinical
Structure Type MOL
InChI Key YLCQPNQDJHQTGJ-QMMMGPOBSA-N
1
Targets
4
Activities
3
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

248.2
MW (Da)
1.00
ALogP
5
HBA
3
HBD
109.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12N2O4
MW 248.24
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.04

Activity Summary

EC50 2 meas.
IC50 1 meas. best 4.64
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, AMPA IC50 = 23000.0 nM 4.64 Binding affinity for AMPA receptor using [3H]AMPA 11297452

Literature References

PubMed DOI Target Context # Activities
11831912 10.1021/jm010443t Rattus norvegicus 2
11831912 10.1021/jm010443t Glutamate NMDA receptor 1
11831912 10.1021/jm010443t Glutamate receptor ionotropic, AMPA 1
11831912 10.1021/jm010443t Glutamate receptor ionotropic, kainate 1 1
11831912 10.1021/jm010443t Metabotropic glutamate receptor 1 1
11831912 10.1021/jm010443t Metabotropic glutamate receptor 4 1
11831912 10.1021/jm010443t Metabotropic glutamate receptor 5 1
11831912 10.1021/jm010443t Metabotropic glutamate receptor 2 1
11297452 10.1021/jm000441t Glutamate receptor ionotropic, AMPA 1
11297452 10.1021/jm000441t Glutamate NMDA receptor 1
11297452 10.1021/jm000441t Glutamate receptor ionotropic, kainate 1
11297452 10.1021/jm000441t Rattus norvegicus 1
11297452 10.1021/jm000441t Metabotropic glutamate receptor 1 1
11297452 10.1021/jm000441t Metabotropic glutamate receptor 5 1
11297452 10.1021/jm000441t Metabotropic glutamate receptor 2 1
11297452 10.1021/jm000441t Metabotropic glutamate receptor 4 1

Data from ChEMBL 36 via Core Engine