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Compound Detail

CHEMBL372278

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O=C(O)[C@H]1NCCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL372278
Phase Preclinical
Structure Type MOL
InChI Key FEKWQQSAYWVIBW-JKSUJKDBSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
1.44
ALogP
4
HBA
3
HBD
106.9
PSA (Ų)
0.75
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 C19H17FN2O5
MW 372.35
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.59

Activity Summary

Ki 7 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.96 5.68 1090.0 4
Glutamate NMDA receptor; Grin1/Grin2c
CHEMBL2096911
 Ki 5.13 5.13 7380.0 1
Glutamate NMDA receptor; Grin1/Grin2a
CHEMBL2096680
 Ki 5.06 5.06 8780.0 1
Glutamate NMDA receptor; Grin1/Grin2b
CHEMBL2096666
 Ki 4.87 4.87 13400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1090.0 nM 5.96 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 1190.0 nM 5.92 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 1810.0 nM 5.74 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2c Ki = 7380.0 nM 5.13 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 8020.0 nM 5.1 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2a Ki = 8780.0 nM 5.06 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2b Ki = 13400.0 nM 4.87 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853

Literature References

PubMed DOI Target Context # Activities
15801853 10.1021/jm0492498 Unchecked 4
15801853 10.1021/jm0492498 Glutamate NMDA receptor; Grin1/Grin2a 1
15801853 10.1021/jm0492498 Glutamate NMDA receptor; Grin1/Grin2b 1
15801853 10.1021/jm0492498 Glutamate NMDA receptor; Grin1/Grin2c 1

Data from ChEMBL 36 via Core Engine