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Compound Detail

CHEMBL192866

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O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(ccc4cc(Br)ccc43)c2)[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL192866
Phase Preclinical
Structure Type MOL
InChI Key XRYANSHQGSXETP-ZWKOTPCHSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

457.3
MW (Da)
2.71
ALogP
4
HBA
3
HBD
106.9
PSA (Ų)
0.52
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 C21H17BrN2O5
MW 457.28
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.35

Activity Summary

Ki 11 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor; Grin1/Grin2c
CHEMBL2096911
 Ki 7.0 7.0 99.4 2
Ionotropic glutamate receptor NMDA 1/2D
CHEMBL3038506
 Ki 6.82 6.82 150.0 1
Unchecked
CHEMBL612545
 Ki 6.82 5.935 150.0 4
Glutamate NMDA receptor; Grin1/Grin2b
CHEMBL2096666
 Ki 6.6 6.6 250.0 2
Glutamate NMDA receptor; Grin1/Grin2a
CHEMBL2096680
 Ki 6.5 6.5 320.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor; Grin1/Grin2c Ki = 99.4 nM 7.0 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2c Ki = 100.0 nM 7.0 Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus l... 22111545
Unchecked Ki = 150.0 nM 6.82 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Ionotropic glutamate receptor NMDA 1/2D Ki = 150.0 nM 6.82 Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus l... 22111545
Glutamate NMDA receptor; Grin1/Grin2b Ki = 250.0 nM 6.6 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2b Ki = 250.0 nM 6.6 Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus l... 22111545
Glutamate NMDA receptor; Grin1/Grin2a Ki = 320.0 nM 6.5 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Glutamate NMDA receptor; Grin1/Grin2a Ki = 320.0 nM 6.5 Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopu... 22111545
Unchecked Ki = 1510.0 nM 5.82 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 2500.0 nM 5.6 Inhibitory constant against (S)-glutamate and glycine evoked currents mediated b... 15801853
Unchecked Ki = 3200.0 nM 5.5 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