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Compound Detail

CHEMBL125440

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O=C(O)C1=NO[C@H]2CN[C@H](C(=O)O)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL125440
Phase Preclinical
Structure Type MOL
InChI Key JMTZNIDIUDLCMK-HZLVTQRSSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

200.2
MW (Da)
-1.50
ALogP
5
HBA
3
HBD
108.2
PSA (Ų)
0.50
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 C7H8N2O5
MW 200.15
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 0.68

Activity Summary

IC50 6 meas. best 6.64
EC50 3 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, kainate
CHEMBL2094119
 IC50 6.64 6.4267 230.0 3
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 IC50 6.27 6.0167 540.0 3
Rattus norvegicus
CHEMBL376
 EC50 5.46 5.365 3500.0 2
Glutamate NMDA receptor
CHEMBL1907608
 EC50 5.27 5.27 5400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, kainate IC50 = 230.0 nM 6.64 Binding affinity against Ionotropic glutamate receptor kainate using [3H]KAIN as... 10514280
Glutamate receptor ionotropic, kainate IC50 = 480.0 nM 6.32 Compound was evaluated for binding affinity at Ionotropic glutamate receptor kai... 9748350
Glutamate receptor ionotropic, kainate IC50 = 480.0 nM 6.32 Binding affinity against Ionotropic glutamate receptor kainate using [3H]KAIN as... 10514280
Glutamate receptor ionotropic, AMPA IC50 = 540.0 nM 6.27 Binding affinity against Ionotropic glutamate receptor AMPA using [3H]AMPA as ra... 10514280
Glutamate receptor ionotropic, AMPA IC50 = 1300.0 nM 5.89 Compound was evaluated for binding affinity at Ionotropic glutamate receptor AMP... 9748350
Glutamate receptor ionotropic, AMPA IC50 = 1300.0 nM 5.89 Binding affinity against Ionotropic glutamate receptor AMPA using [3H]AMPA as ra... 10514280
Rattus norvegicus EC50 = 3500.0 nM 5.46 Electropharmacology on rat cortical slice preparation for EAA-evoked depolarizat... 10514280
Glutamate NMDA receptor EC50 = 5400.0 nM 5.27 Compound was evaluated for the affinity of the N-methyl-D-aspartate glutamate re... 9748350
Rattus norvegicus EC50 = 5400.0 nM 5.27 Electropharmacology on rat cortical slice preparation for EAA-evoked depolarizat... 10514280

Literature References

PubMed DOI Target Context # Activities
9748350 10.1021/jm9803020 Mus musculus 8
10514280 10.1021/jm991081g Mus musculus 6
9748350 10.1021/jm9803020 Unchecked 3
10514280 10.1021/jm991081g Glutamate receptor ionotropic, AMPA 3
10514280 10.1021/jm991081g Glutamate receptor ionotropic, kainate 3
10514280 10.1021/jm991081g Glutamate NMDA receptor 3
10514280 10.1021/jm991081g Rattus norvegicus 3
10514280 10.1021/jm991081g ADMET 3
10514280 10.1021/jm991081g Unchecked 3
9748350 10.1021/jm9803020 Glutamate NMDA receptor 2
9748350 10.1021/jm9803020 Glutamate receptor ionotropic, AMPA 1
9748350 10.1021/jm9803020 Glutamate receptor ionotropic, kainate 1

Data from ChEMBL 36 via Core Engine