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Compound Detail

CHEMBL1950807

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O=C(O)C1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)C1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1950807
Phase Preclinical
Structure Type MOL
InChI Key IWWXIZOMXGOTPP-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
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 8 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 6.235 100.0 2
Ionotropic glutamate receptor NMDA 1/2D
CHEMBL3038506
 Ki 6.89 6.115 130.0 2
Glutamate NMDA receptor; Grin1/Grin2b
CHEMBL2096666
 Ki 6.51 5.69 310.0 2
Glutamate NMDA receptor; Grin1/Grin2a
CHEMBL2096680
 Ki 6.26 5.505 550.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor; Grin1/Grin2c Ki = 100.0 nM 7.0 Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus l... 22111545
Ionotropic glutamate receptor NMDA 1/2D Ki = 130.0 nM 6.89 Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus l... 22111545
Glutamate NMDA receptor; Grin1/Grin2b Ki = 310.0 nM 6.51 Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus l... 22111545
Glutamate NMDA receptor; Grin1/Grin2a Ki = 550.0 nM 6.26 Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopu... 22111545
Glutamate NMDA receptor; Grin1/Grin2c Ki = 3400.0 nM 5.47 Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus l... 22111545
Ionotropic glutamate receptor NMDA 1/2D Ki = 4600.0 nM 5.34 Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus l... 22111545
Glutamate NMDA receptor; Grin1/Grin2b Ki = 13500.0 nM 4.87 Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus l... 22111545
Glutamate NMDA receptor; Grin1/Grin2a Ki = 17600.0 nM 4.75 Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopu... 22111545

Literature References

PubMed DOI Target Context # Activities
22111545 10.1021/jm201230z Ionotropic glutamate receptor NMDA 1/2D 2
22111545 10.1021/jm201230z Glutamate NMDA receptor; Grin1/Grin2c 2
22111545 10.1021/jm201230z Glutamate NMDA receptor; Grin1/Grin2b 2
22111545 10.1021/jm201230z Glutamate NMDA receptor; Grin1/Grin2a 2
22111545 10.1021/jm201230z Glutamate receptor ionotropic, kainate 1 2
22111545 10.1021/jm201230z Glutamate receptor ionotropic, kainate 2 2

Data from ChEMBL 36 via Core Engine