Detailed information for compound 107184
Basic information
Technical information
- Name: Unnamed compound
- MW: 344.279 | Formula: C15H12N4O6
-
H donors: 2
H acceptors: 6
LogP: 0.35
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: OC(=O)CCn1c2cc(n3cccc3)c(cc2[nH]c(=O)c1=O)[N+](=O)[O-]
- InChi: 1S/C15H12N4O6/c20-13(21)3-6-18-10-8-11(17-4-1-2-5-17)12(19(24)25)7-9(10)16-14(22)15(18)23/h1-2,4-5,7-8H,3,6H2,(H,16,22)(H,20,21)
- InChiKey: DRXNDLSRCBVINN-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 |
|---|---|---|---|
| Homo sapiens | glutamate receptor, ionotropic, kainate 5 | No references | |
| Mus musculus | glutamate receptor, ionotropic, AMPA4 (alpha 4) | No references | |
| Homo sapiens | glutamate receptor, ionotropic, kainate 1 | Starlite/ChEMBL | References |
| Homo sapiens | glutamate receptor, ionotropic, kainate 4 | No references | |
| Homo sapiens | glutamate receptor, ionotropic, kainate 3 | Starlite/ChEMBL | References |
| Mus musculus | glutamate receptor, ionotropic, AMPA3 (alpha 3) | No references | |
| Homo sapiens | glutamate receptor, ionotropic, kainate 2 | Starlite/ChEMBL | References |
| Mus musculus | glutamate receptor, ionotropic, AMPA1 (alpha 1) | Starlite/ChEMBL | No references |
| Mus musculus | glutamate receptor, ionotropic, AMPA2 (alpha 2) | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | Glutamate receptor 2 precursor | glutamate receptor, ionotropic, kainate 2 | 892 aa | 839 aa | 31.8 % |
| Echinococcus multilocularis | glutamate receptor, ionotrophic, AMPA 3 | glutamate receptor, ionotropic, kainate 3 | 919 aa | 968 aa | 27.2 % |
| Echinococcus granulosus | Glutamate receptor ionotropic kainate 2 | glutamate receptor, ionotropic, AMPA1 (alpha 1) | 907 aa | 780 aa | 33.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | glutamate receptor 2 | 0.0428 | 0.0245 | 0.071 |
| Echinococcus multilocularis | glutamate receptor, ionotrophic, AMPA 3 | 0.0528 | 0.0405 | 0.1172 |
| Echinococcus multilocularis | Glutamate receptor, ionotropic kainate 3 | 0.0287 | 0.0023 | 0.0068 |
| Echinococcus granulosus | Glutamate receptor ionotropic kainate 2 | 0.0511 | 0.0377 | 0.1091 |
| Echinococcus multilocularis | glutamate receptor 2 | 0.0477 | 0.0323 | 0.0935 |
| Schistosoma mansoni | glutamate receptor kainate | 0.0459 | 0.0295 | 0.0855 |
| Echinococcus multilocularis | leukotriene A 4 hydrolase | 0.2456 | 0.3454 | 1 |
| Echinococcus multilocularis | Glutamate receptor, ionotropic kainate 2 | 0.0511 | 0.0377 | 0.1091 |
| Echinococcus granulosus | glutamate receptor ionotropic kainate | 0.0287 | 0.0023 | 0.0068 |
| Echinococcus granulosus | Glutamate receptor ionotropic kainate 2 | 0.0511 | 0.0377 | 0.1091 |
| Echinococcus multilocularis | NMDA receptor | 0.0287 | 0.0023 | 0.0068 |
| Echinococcus granulosus | glutamate receptor 2 | 0.0528 | 0.0405 | 0.1172 |
| Echinococcus multilocularis | glutamate receptor 2 | 0.0428 | 0.0245 | 0.071 |
| Echinococcus multilocularis | glutamate receptor 2 | 0.0528 | 0.0405 | 0.1172 |
| Echinococcus granulosus | glutamate receptor subunit protein glur | 0.0305 | 0.0051 | 0.0148 |
| Echinococcus multilocularis | Glutamate receptor, ionotropic kainate 2 | 0.0511 | 0.0377 | 0.1091 |
| Echinococcus multilocularis | Glutamate receptor, ionotropic kainate 2 | 0.0511 | 0.0377 | 0.1091 |
| Schistosoma mansoni | glutamate receptor NMDA | 0.0324 | 0.0082 | 0.0237 |
| Schistosoma mansoni | leukotriene A4 hydrolase (M01 family) | 0.2456 | 0.3454 | 1 |
| Echinococcus granulosus | glutamate receptor ionotropic kainate 3 | 0.0287 | 0.0023 | 0.0068 |
| Echinococcus multilocularis | glutamate receptor subunit protein glur | 0.0305 | 0.0051 | 0.0148 |
| Echinococcus granulosus | Glutamate receptor ionotropic kainate 2 | 0.0511 | 0.0377 | 0.1091 |
| Echinococcus granulosus | leukotriene A 4 hydrolase | 0.2456 | 0.3454 | 1 |
| Brugia malayi | hypothetical protein | 0.1129 | 0.1355 | 0.1067 |
| Schistosoma mansoni | glutamate receptor kainate | 0.0459 | 0.0295 | 0.0855 |
| Loa Loa (eye worm) | leukotriene A4 hydrolase | 0.2456 | 0.3454 | 0.3454 |
| Loa Loa (eye worm) | glutamate receptor 1 | 0.0477 | 0.0323 | 0.0323 |
| Echinococcus multilocularis | glutamate receptor ionotropic kainate | 0.0287 | 0.0023 | 0.0068 |
| Loa Loa (eye worm) | angiotensin-converting enzyme family protein | 0.6593 | 1 | 1 |
| Echinococcus granulosus | glutamate receptor ionotrophic AMPA 3 | 0.0528 | 0.0405 | 0.1172 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| ED50 (functional) | > 30 mg kg-1 | In vivo AMPA antagonistic activity was determined by measuring ability to antagonize AMPA induced lethal convulsions in mice at 15 min upon intraperitoneal administration | ChEMBL. | No reference |
| ED50 (functional) | > 30 mg kg-1 | In vivo AMPA antagonistic activity was determined by measuring ability to antagonize AMPA induced lethal convulsions in mice at 60 min upon intraperitoneal administration | ChEMBL. | No reference |
| ED50 (functional) | > 30 mg kg-1 | In vivo AMPA antagonistic activity was determined by measuring ability to antagonize AMPA induced lethal convulsions in mice at 15 min upon intraperitoneal administration | ChEMBL. | No reference |
| ED50 (functional) | > 30 mg kg-1 | In vivo AMPA antagonistic activity was determined by measuring ability to antagonize AMPA induced lethal convulsions in mice at 60 min upon intraperitoneal administration | ChEMBL. | No reference |
| Ki (binding) | = 1200 nM | Binding affinity for human GluR6 expressed in HEK-293 cells using [3]H-kainate | ChEMBL. | 12127516 |
| Ki (binding) | = 1200 nM | Binding affinity for human GluR6 expressed in HEK-293 cells using [3]H-kainate | ChEMBL. | 12127516 |
| Ki (binding) | = 2400 nM | Binding affinity towards cloned human GluR5 subunit stably expressed in cultured HEK-293 cells using [3]H-kainate as radioligand | ChEMBL. | 12127516 |
| Ki (binding) | = 2400 nM | Binding affinity towards cloned human GluR5 subunit stably expressed in cultured HEK-293 cells using [3]H-kainate as radioligand | ChEMBL. | 12127516 |
| Ki (binding) | = 2500 nM | Binding affinity towards cloned human GluR7 subunit stably expressed in cultured HEK-293 cells using [3]H-kainate as radioligand | ChEMBL. | 12127516 |
| Ki (binding) | = 2500 nM | Binding affinity towards cloned human GluR7 subunit stably expressed in cultured HEK-293 cells using [3]H-kainate as radioligand | ChEMBL. | 12127516 |
| Ki (binding) | = 25000 nM | Binding affinity towards cloned human Kai-2 subunit stably expressed in cultured HEK-293 cells using [3]H-kainate as radioligand | ChEMBL. | 12127516 |
| Ki (binding) | = 25000 nM | Binding affinity towards cloned human Kai-2 subunit stably expressed in cultured HEK-293 cells using [3]H-kainate as radioligand | ChEMBL. | 12127516 |
| Ki (binding) | = 0.33 uM | Compound was tested for binding affinity against Ionotropic glutamate receptor AMPA using [3H]-AMPA as a radioligand. | ChEMBL. | No reference |
| Ki (binding) | = 0.33 uM | Compound was tested for binding affinity against Ionotropic glutamate receptor AMPA using [3H]-AMPA as a radioligand. | ChEMBL. | No reference |
| Ki (binding) | = 5.2 uM | Compound was tested for binding affinity against Ionotropic glutamate receptor kainate using [3H]-kainate as a radioligand. | ChEMBL. | No reference |
| Ki (binding) | = 5.2 uM | Compound was tested for binding affinity against Ionotropic glutamate receptor kainate using [3H]-kainate as a radioligand. | ChEMBL. | No reference |
| Ki (binding) | > 30 uM | Compound was tested for binding affinity against glycine site of NMDA receptor using [3H]-glycine as a radioligand. | ChEMBL. | No reference |
| Ki (binding) | > 30 uM | Compound was tested for binding affinity against glycine site of NMDA receptor using [3H]-glycine as a radioligand. | ChEMBL. | No reference |
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: CHEMBL305534
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.