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Compound Detail

CHEMBL371803

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O=C(O)[C@H]1NCCN(C(=O)c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL371803
Phase Preclinical
Structure Type MOL
InChI Key TZKJHTCXJGVDCI-JKSUJKDBSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
1.31
ALogP
4
HBA
3
HBD
106.9
PSA (Ų)
0.76
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 -0.35

Activity Summary

Ki 11 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.32 5.9225 480.0 4
Ionotropic glutamate receptor NMDA 1/2D
CHEMBL3038506
 Ki 5.37 5.37 4300.0 1
Glutamate NMDA receptor; Grin1/Grin2b
CHEMBL2096666
 Ki 5.3 5.3 5000.0 2
Glutamate NMDA receptor; Grin1/Grin2c
CHEMBL2096911
 Ki 5.05 5.05 8980.0 2
Glutamate NMDA receptor; Grin1/Grin2a
CHEMBL2096680
 Ki 4.8 4.8 15700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 480.0 nM 6.32 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 560.0 nM 6.25 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 1760.0 nM 5.75 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 4290.0 nM 5.37 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Ionotropic glutamate receptor NMDA 1/2D Ki = 4300.0 nM 5.37 Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus l... 22111545
Glutamate NMDA receptor; Grin1/Grin2b Ki = 5010.0 nM 5.3 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2b Ki = 5000.0 nM 5.3 Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus l... 22111545
Glutamate NMDA receptor; Grin1/Grin2c Ki = 8980.0 nM 5.05 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2c Ki = 9000.0 nM 5.05 Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus l... 22111545
Glutamate NMDA receptor; Grin1/Grin2a Ki = 15790.0 nM 4.8 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2a Ki = 15700.0 nM 4.8 Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopu... 22111545

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
22111545 10.1021/jm201230z Glutamate receptor ionotropic, kainate 1 1
22111545 10.1021/jm201230z Ionotropic glutamate receptor NMDA 1/2D 1
22111545 10.1021/jm201230z Glutamate NMDA receptor; Grin1/Grin2c 1
22111545 10.1021/jm201230z Glutamate NMDA receptor; Grin1/Grin2b 1
22111545 10.1021/jm201230z Glutamate NMDA receptor; Grin1/Grin2a 1
22111545 10.1021/jm201230z Glutamate receptor ionotropic, kainate 2 1

Data from ChEMBL 36 via Core Engine