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Compound Detail

CHEMBL328935

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O=C(O)c1nc2c(O)nc3cc([N+](=O)[O-])c(-n4cccc4)cc3n2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL328935
Phase Preclinical
Structure Type MOL
InChI Key SRCZXWOHMSWKJS-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

340.3
MW (Da)
1.38
ALogP
9
HBA
2
HBD
148.7
PSA (Ų)
0.42
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 C14H8N6O5
MW 340.26
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.53

Activity Summary

IC50 5 meas. best 6.0
Ki 2 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 Ki 7.06 7.06 88.0 1
Mus musculus
CHEMBL375
 IC50 6.0 5.15 1000.0 2
Glutamate receptor ionotropic, kainate
CHEMBL2094119
 IC50 5.77 5.53 1700.0 2
Rattus norvegicus
CHEMBL376
 IC50 4.72 4.72 19000.0 1
Glutamate receptor ionotropic, NMDA 1
CHEMBL330
 Ki 4.19 4.19 65000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, AMPA Ki = 88.0 nM 7.06 Binding affinity towards ionotropic glutamate receptor (high-affinity) of rat co... 14695840
Mus musculus IC50 = 1000.0 nM 6.0 Concentration necessary for 50% inhibition of depolarization induced by 5 uM S-A... 14695840
Glutamate receptor ionotropic, kainate IC50 = 1700.0 nM 5.77 Inhibition concentration towards low-affinity Ionotropic glutamate receptor kain... 14695840
Glutamate receptor ionotropic, kainate IC50 = 5100.0 nM 5.29 Inhibition concentration towards high-affinity ionotropic glutamate receptor kai... 14695840
Rattus norvegicus IC50 = 19000.0 nM 4.72 Concentration that inhibits 50% S-AMPA stimulated (50 uM) [3H]norepinephrine rel... 14695840
Mus musculus IC50 = 50000.0 nM 4.3 Concentration necessary for 50% inhibition of depolarization induced by 5 uM NMD... 14695840
Glutamate receptor ionotropic, NMDA 1 Ki = 65000.0 nM 4.19 Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 (high affinit... 14695840

Literature References

PubMed DOI Target Context # Activities
14695840 10.1021/jm030906q Glutamate receptor ionotropic, kainate 2
14695840 10.1021/jm030906q Mus musculus 2
14695840 10.1021/jm030906q Rattus norvegicus 2
14695840 10.1021/jm030906q Glutamate receptor ionotropic, AMPA 1
14695840 10.1021/jm030906q Glutamate receptor ionotropic, NMDA 1 1
14695840 10.1021/jm030906q Unchecked 1

Data from ChEMBL 36 via Core Engine