Detailed information for compound 213017
Basic information
Technical information
- Name: Unnamed compound
- MW: 224.13 | Formula: C7H4N4O5
-
H donors: 2
H acceptors: 7
LogP: -0.74
Rotable bonds: 1
Rule of 5 violations (Lipinski): 1 - SMILES: [O-][N+](=O)c1c[n+]([O-])c2c(c1)nc(c(n2)O)O
- InChi: 1S/C7H4N4O5/c12-6-7(13)9-5-4(8-6)1-3(11(15)16)2-10(5)14/h1-2H,(H,8,12)(H,9,13)
- InChiKey: IHMWCMJBIBMQNT-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | Glutamate receptor ionotropic, AMPA | Starlite/ChEMBL | References |
| Rattus norvegicus | Glutamate receptor ionotropic, kainate | Starlite/ChEMBL | References |
| Rattus norvegicus | Glutamate (NMDA) receptor subunit zeta 1 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | Glutamate receptor, ionotropic kainate 3 | 0.0087 | 0.0635 | 0.0702 |
| Loa Loa (eye worm) | glutamate receptor 2 | 0.008 | 0 | 0.5 |
| Echinococcus granulosus | Glutamate receptor ionotropic kainate 2 | 0.0098 | 0.159 | 0.1758 |
| Echinococcus multilocularis | glutamate receptor NMDA | 0.0095 | 0.1376 | 0.1521 |
| Loa Loa (eye worm) | glutamate receptor 1 | 0.008 | 0 | 0.5 |
| Brugia malayi | Glutamate receptor 1 precursor | 0.008 | 0 | 0.5 |
| Echinococcus multilocularis | glutamate receptor 2 | 0.0098 | 0.159 | 0.1758 |
| Echinococcus multilocularis | nmda type glutamate receptor | 0.0182 | 0.9045 | 1 |
| Echinococcus granulosus | glutamate receptor NMDA | 0.0095 | 0.1376 | 0.1521 |
| Echinococcus granulosus | Glutamate receptor ionotropic kainate 2 | 0.0098 | 0.159 | 0.1758 |
| Echinococcus granulosus | nmda type glutamate receptor | 0.0182 | 0.9045 | 1 |
| Echinococcus granulosus | glutamate receptor ionotrophic AMPA 3 | 0.0098 | 0.159 | 0.1758 |
| Echinococcus multilocularis | Glutamate receptor, ionotropic kainate 2 | 0.0098 | 0.159 | 0.1758 |
| Echinococcus granulosus | nmda type glutamate receptor | 0.0113 | 0.2966 | 0.3279 |
| Echinococcus multilocularis | glutamate receptor, ionotrophic, AMPA 3 | 0.0098 | 0.159 | 0.1758 |
| Echinococcus granulosus | glutamate receptor 2 | 0.0098 | 0.159 | 0.1758 |
| Echinococcus multilocularis | nmda type glutamate receptor | 0.0113 | 0.2966 | 0.3279 |
| Echinococcus multilocularis | Glutamate receptor, ionotropic kainate 2 | 0.0098 | 0.159 | 0.1758 |
| Echinococcus multilocularis | Glutamate receptor, ionotropic kainate 2 | 0.0098 | 0.159 | 0.1758 |
| Brugia malayi | Glutamate receptor 2 precursor | 0.008 | 0 | 0.5 |
| Echinococcus granulosus | Glutamate receptor ionotropic kainate 2 | 0.0098 | 0.159 | 0.1758 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| ED50 (functional) | = 4.6 mg kg-1 | Anticonvulsant activity of the compound tested in mouse | ChEMBL. | 9357535 |
| ED50 (functional) | = 4.6 mg kg-1 | Anticonvulsant activity of the compound tested in mouse | ChEMBL. | 9357535 |
| ED50 (functional) | = 2.6 ug mouse-1 | Antinoceptive activity of the compound in mouse tail flick test, when administered intrathecally | ChEMBL. | 9357535 |
| ED50 (functional) | = 2.6 ug mouse-1 | Antinoceptive activity of the compound in mouse tail flick test, when administered intrathecally | ChEMBL. | 9357535 |
| IC50 (binding) | = 0.69 uM | Binding affinity in rat brain cortical membranes by the displacement of [3H]- DCKA at N-methyl-D-aspartate glutamate receptor 1 | ChEMBL. | 9357535 |
| IC50 (binding) | = 0.69 uM | Binding affinity in rat brain cortical membranes by the displacement of [3H]- DCKA at N-methyl-D-aspartate glutamate receptor 1 | ChEMBL. | 9357535 |
| IC50 (binding) | = 1.3 uM | Binding affinity in rat brain cortical membranes by the displacement of [3H]-AMPA at Ionotropic glutamate receptor AMPA | ChEMBL. | 9357535 |
| IC50 (binding) | = 1.3 uM | Binding affinity in rat brain cortical membranes by the displacement of [3H]-AMPA at Ionotropic glutamate receptor AMPA | ChEMBL. | 9357535 |
| IC50 (binding) | = 2.4 uM | Displacement of [3H]-Kainate from rat brain cortical membrane Ionotropic glutamate receptor kainate | ChEMBL. | 9357535 |
| IC50 (binding) | = 2.4 uM | Displacement of [3H]-Kainate from rat brain cortical membrane Ionotropic glutamate receptor kainate | ChEMBL. | 9357535 |
| Kb (functional) | = 0.31 mM | Inhibition of N-methyl-D-aspartate glutamate receptor 1 was measured in oocytes expressing the cloned rat NMDA receptor subunit combination NR1A/2C | ChEMBL. | 9357535 |
| Kb (functional) | = 0.31 mM | Inhibition of N-methyl-D-aspartate glutamate receptor 1 was measured in oocytes expressing the cloned rat NMDA receptor subunit combination NR1A/2C | ChEMBL. | 9357535 |
| Kb (functional) | = 1.3 mM | Inhibition of Ionotropic glutamate receptor AMPA was measured in oocytes expressing rat cerebral cortex poly (A)+ RNA | ChEMBL. | 9357535 |
| Kb (functional) | = 1.3 mM | Inhibition of Ionotropic glutamate receptor AMPA was measured in oocytes expressing rat cerebral cortex poly (A)+ RNA | ChEMBL. | 9357535 |
| logD | = -3.31 | Partition coefficient of the compound determined using octanol versus pH 7.4 buffer | ChEMBL. | 9357535 |
| Selectivity index (binding) | = 4.2 | The steady state selectivity index for inhibition of NMDA/glycine receptors was estimated by dividing Kb (AMPA) by Kb (NMDA/glycine) | ChEMBL. | 9357535 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL123196
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.