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Compound Detail

CHEMBL425185

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O=C(O)[C@@H]1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL425185
Phase Preclinical
Structure Type MOL
InChI Key IWWXIZOMXGOTPP-QZTJIDSGSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
1.94
ALogP
4
HBA
3
HBD
106.9
PSA (Ų)
0.60
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 C21H18N2O5
MW 378.38
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.26

Activity Summary

Ki 11 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.91 5.6325 1240.0 4
Glutamate NMDA receptor; Grin1/Grin2c
CHEMBL2096911
 Ki 5.31 5.31 4880.0 2
Ionotropic glutamate receptor NMDA 1/2D
CHEMBL3038506
 Ki 5.22 5.22 6000.0 1
Glutamate NMDA receptor; Grin1/Grin2b
CHEMBL2096666
 Ki 5.04 5.04 9080.0 2
Glutamate NMDA receptor; Grin1/Grin2a
CHEMBL2096680
 Ki 4.98 4.98 10480.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1240.0 nM 5.91 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 1860.0 nM 5.73 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 2150.0 nM 5.67 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2c Ki = 4880.0 nM 5.31 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2c Ki = 4900.0 nM 5.31 Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus l... 22111545
Unchecked Ki = 6030.0 nM 5.22 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Ionotropic glutamate receptor NMDA 1/2D Ki = 6000.0 nM 5.22 Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus l... 22111545
Glutamate NMDA receptor; Grin1/Grin2b Ki = 9080.0 nM 5.04 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2b Ki = 9100.0 nM 5.04 Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus l... 22111545
Glutamate NMDA receptor; Grin1/Grin2a Ki = 10480.0 nM 4.98 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2a Ki = 10500.0 nM 4.98 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 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 1 1
22111545 10.1021/jm201230z Glutamate receptor ionotropic, kainate 2 1

Data from ChEMBL 36 via Core Engine