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Compound Detail

CHEMBL193138

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O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(c2)Cc2ccccc2-3)[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL193138
Phase Preclinical
Structure Type MOL
InChI Key NLHFBKTUWJUOKV-DLBZAZTESA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
1.21
ALogP
4
HBA
3
HBD
106.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N2O5
MW 366.37
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.29

Activity Summary

Ki 6 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor; Grin1/Grin2c
CHEMBL2096911
 Ki 5.93 5.93 1170.0 1
Unchecked
CHEMBL612545
 Ki 5.73 5.5925 1850.0 4
Glutamate NMDA receptor; Grin1/Grin2b
CHEMBL2096666
 Ki 5.49 5.49 3250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor; Grin1/Grin2c Ki = 1170.0 nM 5.93 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 1850.0 nM 5.73 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 2170.0 nM 5.66 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 2780.0 nM 5.56 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2b Ki = 3250.0 nM 5.49 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 3790.0 nM 5.42 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/Grin2b 1
15801853 10.1021/jm0492498 Glutamate NMDA receptor; Grin1/Grin2c 1

Data from ChEMBL 36 via Core Engine