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Compound Detail

CHEMBL191838

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O=C(O)[C@H]1NCCN(C(=O)c2ccc3ccc4ccccc4c3c2)[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL191838
Phase Preclinical
Structure Type MOL
InChI Key VVUAQPXBYDYTDF-ZWKOTPCHSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
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 -0.27

Activity Summary

Ki 11 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.18 5.6375 660.0 4
Ionotropic glutamate receptor NMDA 1/2D
CHEMBL3038506
 Ki 5.62 5.62 2400.0 1
Glutamate NMDA receptor; Grin1/Grin2c
CHEMBL2096911
 Ki 5.38 5.33 4220.0 2
Glutamate NMDA receptor; Grin1/Grin2a
CHEMBL2096680
 Ki 4.85 4.755 14190.0 2
Glutamate NMDA receptor; Grin1/Grin2b
CHEMBL2096666
 Ki 4.76 4.735 17200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 660.0 nM 6.18 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Ionotropic glutamate receptor NMDA 1/2D Ki = 2400.0 nM 5.62 Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus l... 22111545
Unchecked Ki = 2780.0 nM 5.56 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 3360.0 nM 5.47 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2c Ki = 4220.0 nM 5.38 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 4570.0 nM 5.34 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2c Ki = 5200.0 nM 5.28 Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus l... 22111545
Glutamate NMDA receptor; Grin1/Grin2a Ki = 14190.0 nM 4.85 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2b Ki = 17200.0 nM 4.76 Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus l... 22111545
Glutamate NMDA receptor; Grin1/Grin2b Ki = 19290.0 nM 4.71 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2a Ki = 22000.0 nM 4.66 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
22111545 10.1021/jm201230z Unchecked 3
22111545 10.1021/jm201230z Glutamate receptor ionotropic, kainate 1 2
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 2 1

Data from ChEMBL 36 via Core Engine