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Compound Detail

CHEMBL192957

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O=C(O)[C@H]1NCCN(Cc2ccc3c(ccc4ccccc43)c2)[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL192957
Phase Preclinical
Structure Type MOL
InChI Key HMWHYVPVLJQNRD-RBUKOAKNSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
2.30
ALogP
4
HBA
3
HBD
89.9
PSA (Ų)
0.62
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 C21H20N2O4
MW 364.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.17

Activity Summary

Ki 11 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.92 5.555 1190.0 4
Glutamate NMDA receptor; Grin1/Grin2c
CHEMBL2096911
 Ki 5.57 5.57 2670.0 2
Ionotropic glutamate receptor NMDA 1/2D
CHEMBL3038506
 Ki 5.5 5.5 3200.0 1
Glutamate NMDA receptor; Grin1/Grin2b
CHEMBL2096666
 Ki 4.99 4.99 10250.0 2
Glutamate NMDA receptor; Grin1/Grin2a
CHEMBL2096680
 Ki 4.95 4.95 11180.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1190.0 nM 5.92 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2c Ki = 2670.0 nM 5.57 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2c Ki = 2700.0 nM 5.57 Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus l... 22111545
Unchecked Ki = 3180.0 nM 5.5 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Ionotropic glutamate receptor NMDA 1/2D Ki = 3200.0 nM 5.5 Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus l... 22111545
Unchecked Ki = 3840.0 nM 5.42 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 4190.0 nM 5.38 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2b Ki = 10250.0 nM 4.99 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2b Ki = 10300.0 nM 4.99 Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus l... 22111545
Glutamate NMDA receptor; Grin1/Grin2a Ki = 11180.0 nM 4.95 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2a Ki = 11200.0 nM 4.95 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