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Compound Detail

CHEMBL190046

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O=C(O)[C@H]1NCCN(C(=O)/C=C/c2ccc3ccccc3c2)[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL190046
Phase Preclinical
Structure Type MOL
InChI Key UYAJXUWXGJUCAT-AAAWEMBMSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
1.19
ALogP
4
HBA
3
HBD
106.9
PSA (Ų)
0.71
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 C19H18N2O5
MW 354.36
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.11

Activity Summary

Ki 7 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor; Grin1/Grin2b
CHEMBL2096666
 Ki 6.52 6.52 300.0 1
Unchecked
CHEMBL612545
 Ki 6.46 5.9525 350.0 4
Glutamate NMDA receptor; Grin1/Grin2a
CHEMBL2096680
 Ki 6.08 6.08 840.0 1
Glutamate NMDA receptor; Grin1/Grin2c
CHEMBL2096911
 Ki 6.07 6.07 850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor; Grin1/Grin2b Ki = 300.0 nM 6.52 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 350.0 nM 6.46 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2a Ki = 840.0 nM 6.08 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2c Ki = 850.0 nM 6.07 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 990.0 nM 6.0 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 1940.0 nM 5.71 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 2280.0 nM 5.64 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