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Compound Detail

CHEMBL192728

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O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(c2)CCc2cc(Br)ccc2-3)[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL192728
Phase Preclinical
Structure Type MOL
InChI Key HRIUAKLNJFGFHN-ZWKOTPCHSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

459.3
MW (Da)
2.17
ALogP
4
HBA
3
HBD
106.9
PSA (Ų)
0.65
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 C21H19BrN2O5
MW 459.30
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.27

Activity Summary

Ki 11 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor; Grin1/Grin2c
CHEMBL2096911
 Ki 6.18 6.18 660.0 2
Ionotropic glutamate receptor NMDA 1/2D
CHEMBL3038506
 Ki 6.0 6.0 1000.0 1
Unchecked
CHEMBL612545
 Ki 5.99 5.63 1030.0 4
Glutamate NMDA receptor; Grin1/Grin2b
CHEMBL2096666
 Ki 5.67 5.665 2150.0 2
Glutamate NMDA receptor; Grin1/Grin2a
CHEMBL2096680
 Ki 5.41 5.41 3880.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor; Grin1/Grin2c Ki = 660.0 nM 6.18 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2c Ki = 660.0 nM 6.18 Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus l... 22111545
Ionotropic glutamate receptor NMDA 1/2D Ki = 1000.0 nM 6.0 Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus l... 22111545
Unchecked Ki = 1030.0 nM 5.99 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 1560.0 nM 5.81 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2b Ki = 2150.0 nM 5.67 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2b Ki = 2200.0 nM 5.66 Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus l... 22111545
Unchecked Ki = 3260.0 nM 5.49 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2a Ki = 3880.0 nM 5.41 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2a Ki = 3900.0 nM 5.41 Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopu... 22111545
Unchecked Ki = 5880.0 nM 5.23 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/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