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Compound Detail

CHEMBL504772

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NC(C(=O)O)c1ccnn1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL504772
Phase Preclinical
Structure Type MOL
InChI Key IICRPKTXGWIJCY-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

157.1
MW (Da)
-0.80
ALogP
5
HBA
3
HBD
101.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C5H7N3O3
MW 157.13
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness -0.46

Activity Summary

EC50 6 meas. best 4.32
Ki 2 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor
CHEMBL1907608
 Ki 5.0 5.0 10000.0 2
Glutamate NMDA receptor; Grin1/Grin2b
CHEMBL2096666
 EC50 4.32 4.32 48000.0 2
Glutamate NMDA receptor; Grin1/Grin2c
CHEMBL2096911
 EC50 4.27 4.27 54000.0 2
Glutamate NMDA receptor; Grin1/Grin2a
CHEMBL2096680
 EC50 4.09 4.09 82000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor Ki = 10000.0 nM 5.0 Displacement of [3H]CGP39653 from NMDA receptor in rat cortical synaptosome 18578474
Glutamate NMDA receptor Ki = 10000.0 nM 5.0 Displacement of [3H]CGP39653 from NMDA receptor in rat cortical synaptosomes 23614571
Glutamate NMDA receptor; Grin1/Grin2b EC50 = 48000.0 nM 4.32 Activity at rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes asses... 18578474
Glutamate NMDA receptor; Grin1/Grin2b EC50 = 48000.0 nM 4.32 Agonist activity at rat recombinant wild type GluN1/GluN2B receptor expressed in... 23614571
Glutamate NMDA receptor; Grin1/Grin2c EC50 = 54000.0 nM 4.27 Activity at rat recombinant NR1/NR2C receptor expressed in Xenopus oocytes asses... 18578474
Glutamate NMDA receptor; Grin1/Grin2c EC50 = 54000.0 nM 4.27 Agonist activity at rat recombinant wild type GluN1/GluN2C receptor expressed in... 23614571
Glutamate NMDA receptor; Grin1/Grin2a EC50 = 82000.0 nM 4.09 Activity at rat recombinant NR1/NR2A receptor expressed in Xenopus oocytes asses... 18578474
Glutamate NMDA receptor; Grin1/Grin2a EC50 = 82000.0 nM 4.09 Agonist activity at rat recombinant wild type GluN1/GluN2A receptor expressed in... 23614571

Literature References

PubMed DOI Target Context # Activities
18578474 10.1021/jm800025e Unchecked 2
18578474 10.1021/jm800025e Glutamate NMDA receptor; Grin1/Grin2a 2
18578474 10.1021/jm800025e Glutamate NMDA receptor; Grin1/Grin2b 2
18578474 10.1021/jm800025e Glutamate NMDA receptor; Grin1/Grin2c 2
18578474 10.1021/jm800025e Ionotropic glutamate receptor NMDA 1/2D 2
23614571 10.1021/jm400346a Ionotropic glutamate receptor NMDA 1/2D 2
23614571 10.1021/jm400346a Glutamate NMDA receptor; Grin1/Grin2c 2
23614571 10.1021/jm400346a Glutamate NMDA receptor; Grin1/Grin2b 2
23614571 10.1021/jm400346a Glutamate NMDA receptor; Grin1/Grin2a 2
23614571 10.1021/jm400346a Unchecked 2
18578474 10.1021/jm800025e Glutamate NMDA receptor 1
23614571 10.1021/jm400346a Glutamate NMDA receptor 1

Data from ChEMBL 36 via Core Engine