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Compound Detail

CHEMBL363649

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O=C(O)[C@H]1NCCN(C(=O)/C=C/c2ccccc2)[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL363649
Phase Preclinical
Structure Type MOL
InChI Key KUBGBPOSXKHQAN-VFZNBBLXSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

304.3
MW (Da)
0.04
ALogP
4
HBA
3
HBD
106.9
PSA (Ų)
0.68
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 C15H16N2O5
MW 304.30
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.14

Activity Summary

Ki 7 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.31 5.5925 490.0 4
Glutamate NMDA receptor; Grin1/Grin2a
CHEMBL2096680
 Ki 4.88 4.88 13200.0 1
Glutamate NMDA receptor; Grin1/Grin2b
CHEMBL2096666
 Ki 4.75 4.75 18000.0 1
Glutamate NMDA receptor; Grin1/Grin2c
CHEMBL2096911
 Ki 4.57 4.57 27000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 490.0 nM 6.31 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 660.0 nM 6.18 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 2200.0 nM 5.66 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2a Ki = 13200.0 nM 4.88 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2b Ki = 18000.0 nM 4.75 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2c Ki = 27000.0 nM 4.57 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 59700.0 nM 4.22 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