Detailed information for compound 275729
Basic information
Technical information
- Name: Unnamed compound
- MW: 370.179 | Formula: C13H14BrN4O4-
-
H donors: 2
H acceptors: 6
LogP: 2.29
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: [O-][N+](=O)c1cc2nc(O)c(nc2cc1CN1CCCC1)O.[Br-]
- InChi: 1S/C13H14N4O4.BrH/c18-12-13(19)15-10-6-11(17(20)21)8(5-9(10)14-12)7-16-3-1-2-4-16;/h5-6H,1-4,7H2,(H,14,18)(H,15,19);1H/p-1
- InChiKey: IZMFQMLFDQIWQN-UHFFFAOYSA-M
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.3357 | 0.3357 |
| Loa Loa (eye worm) | hypothetical protein | 0.0058 | 0.4068 | 0.4068 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0058 | 0.4068 | 0.4068 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0109 | 1 | 1 |
| Brugia malayi | nuclear receptor subfamily 1, group D, member 1, putative | 0.0052 | 0.3357 | 0.3357 |
| Brugia malayi | nuclear receptor RXR | 0.0058 | 0.4068 | 0.4068 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.3357 | 0.3357 |
| Brugia malayi | nuclear hormone receptor family member odr-7 | 0.0052 | 0.3357 | 0.3357 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0109 | 1 | 1 |
| Schistosoma mansoni | hepatocyte nuclear factor 4-alpha (hnf-4-alpha) | 0.0052 | 0.3357 | 0.3357 |
| Echinococcus granulosus | Glutamate receptor ionotropic kainate 2 | 0.0024 | 0.019 | 0.019 |
| Echinococcus multilocularis | nuclear receptor nhr 48 | 0.0052 | 0.3357 | 0.3357 |
| Onchocerca volvulus | 0.0052 | 0.3357 | 0.3357 | |
| Brugia malayi | nuclear receptor NHR-88 | 0.0109 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0109 | 1 | 1 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0109 | 1 | 1 |
| Echinococcus multilocularis | glutamate receptor, ionotrophic, AMPA 3 | 0.0024 | 0.019 | 0.019 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0109 | 1 | 1 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0109 | 1 | 1 |
| Echinococcus granulosus | glutamate receptor ionotrophic AMPA 3 | 0.0024 | 0.019 | 0.019 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0109 | 1 | 1 |
| Echinococcus granulosus | nmda type glutamate receptor | 0.0027 | 0.049 | 0.049 |
| Loa Loa (eye worm) | nuclear receptor NHR-67 | 0.0052 | 0.3357 | 0.3357 |
| Loa Loa (eye worm) | hypothetical protein | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0109 | 1 | 1 |
| Onchocerca volvulus | 0.0052 | 0.3357 | 0.3357 | |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0052 | 0.3357 | 0.3357 |
| Loa Loa (eye worm) | nuclear hormone receptor | 0.0052 | 0.3357 | 0.3357 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0109 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.3357 | 0.3357 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0058 | 0.4068 | 0.4068 |
| Echinococcus multilocularis | Glutamate receptor, ionotropic kainate 2 | 0.0024 | 0.019 | 0.019 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0109 | 1 | 1 |
| Echinococcus granulosus | thyroid hormone receptor alpha | 0.0052 | 0.3357 | 0.3357 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0109 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor E75 | 0.0052 | 0.3357 | 0.3357 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0109 | 1 | 1 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0052 | 0.3357 | 0.3357 |
| Loa Loa (eye worm) | hypothetical protein | 0.0058 | 0.4068 | 0.4068 |
| Schistosoma mansoni | glutamate receptor NMDA | 0.0024 | 0.019 | 0.019 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0109 | 1 | 1 |
| Brugia malayi | ecdysone receptor | 0.0052 | 0.3357 | 0.3357 |
| Brugia malayi | hypothetical protein | 0.0052 | 0.3357 | 0.3357 |
| Schistosoma mansoni | zinc finger protein | 0.0052 | 0.3357 | 0.3357 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.3357 | 0.3357 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0109 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0109 | 1 | 1 |
| Onchocerca volvulus | Nuclear receptor subfamily 6 group A member 1 homolog | 0.0052 | 0.3357 | 0.3357 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor-like 1 | 0.0058 | 0.4068 | 0.4068 |
| Brugia malayi | Nuclear hormone receptor E75 | 0.0052 | 0.3357 | 0.3357 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0058 | 0.4068 | 0.4068 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0052 | 0.3357 | 0.3357 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0109 | 1 | 1 |
| Brugia malayi | steroid hormone receptor | 0.0109 | 1 | 1 |
| Onchocerca volvulus | Nuclear receptor subfamily 6 group A member 1 homolog | 0.0052 | 0.3357 | 0.3357 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0109 | 1 | 1 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0109 | 1 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.3357 | 0.3357 |
| Echinococcus granulosus | Glutamate receptor ionotropic kainate 2 | 0.0024 | 0.019 | 0.019 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0109 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor HR96 | 0.0052 | 0.3357 | 0.3357 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0109 | 1 | 1 |
| Echinococcus multilocularis | Glutamate receptor, ionotropic kainate 2 | 0.0024 | 0.019 | 0.019 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0109 | 1 | 1 |
| Echinococcus multilocularis | glutamate receptor 2 | 0.0024 | 0.019 | 0.019 |
| Echinococcus granulosus | nuclear receptor nhr 48 | 0.0052 | 0.3357 | 0.3357 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0109 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor | 0.0052 | 0.3357 | 0.3357 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0109 | 1 | 1 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | DR-78 | 0.0052 | 0.3357 | 0.3357 |
| Brugia malayi | nuclear receptor NHR-67 | 0.0052 | 0.3357 | 0.3357 |
| Brugia malayi | nuclear hormone receptor | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0109 | 1 | 1 |
| Onchocerca volvulus | 0.0109 | 1 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0058 | 0.4068 | 0.4068 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0109 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0058 | 0.4068 | 0.4068 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.3357 | 0.3357 |
| Brugia malayi | nuclear hormone receptor family member nhr-6 | 0.0052 | 0.3357 | 0.3357 |
| Echinococcus multilocularis | nuclear receptor subfamily 4 group A | 0.0052 | 0.3357 | 0.3357 |
| Echinococcus multilocularis | Glutamate receptor, ionotropic kainate 2 | 0.0024 | 0.019 | 0.019 |
| Schistosoma mansoni | nuclear receptor | 0.0052 | 0.3357 | 0.3357 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0109 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0058 | 0.4068 | 0.4068 |
| Brugia malayi | tailless protein | 0.0052 | 0.3357 | 0.3357 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.3357 | 0.3357 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0109 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0109 | 1 | 1 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0109 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor HR96 | 0.0052 | 0.3357 | 0.3357 |
| Schistosoma mansoni | nuclear hormone receptor superfamily protein-related | 0.0052 | 0.3357 | 0.3357 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0109 | 1 | 1 |
| Schistosoma mansoni | ecdysone-induced protein 78c (dr-78) | 0.0058 | 0.4068 | 0.4068 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0109 | 1 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0109 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0109 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor nhr-48 | 0.0052 | 0.3357 | 0.3357 |
| Echinococcus multilocularis | nmda type glutamate receptor | 0.0027 | 0.049 | 0.049 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0109 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0109 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.3357 | 0.3357 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.3357 | 0.3357 |
| Schistosoma mansoni | coup transcription factor | 0.0109 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor subfamily 1 group D | 0.0058 | 0.4068 | 0.4068 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0109 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0058 | 0.4068 | 0.4068 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0052 | 0.3357 | 0.3357 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | nuclear receptor nhr-7B | 0.0052 | 0.3357 | 0.3357 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.3357 | 0.3357 |
| Brugia malayi | nuclear hormone receptor | 0.0052 | 0.3357 | 0.3357 |
| Loa Loa (eye worm) | hypothetical protein | 0.0109 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0109 | 1 | 1 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0109 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.3357 | 0.3357 |
| Echinococcus multilocularis | Glutamate receptor, ionotropic kainate 3 | 0.0027 | 0.049 | 0.049 |
| Brugia malayi | nuclear receptor RXR | 0.0052 | 0.3357 | 0.3357 |
| Brugia malayi | orphan nuclear receptor NR2E1 | 0.0052 | 0.3357 | 0.3357 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.3357 | 0.3357 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0109 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor subfamily 1 group D | 0.0058 | 0.4068 | 0.4068 |
| Echinococcus granulosus | nuclear receptor subfamily 4 group A | 0.0052 | 0.3357 | 0.3357 |
| Echinococcus multilocularis | retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha | 0.0052 | 0.3357 | 0.3357 |
| Brugia malayi | conserved hypotetical protein | 0.0052 | 0.3357 | 0.3357 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0109 | 1 | 1 |
| Echinococcus granulosus | Glutamate receptor ionotropic kainate 2 | 0.0024 | 0.019 | 0.019 |
| Brugia malayi | hypothetical protein | 0.0058 | 0.4068 | 0.4068 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0109 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0109 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0109 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0109 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0052 | 0.3357 | 0.3357 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.3357 | 0.3357 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0109 | 1 | 1 |
| Echinococcus granulosus | glutamate receptor 2 | 0.0024 | 0.019 | 0.019 |
| Echinococcus multilocularis | Nuclear hormone receptor HR96 | 0.0052 | 0.3357 | 0.3357 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0052 | 0.3357 | 0.3357 |
| Echinococcus granulosus | Nuclear hormone receptor HR96 | 0.0052 | 0.3357 | 0.3357 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0109 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| ED50 (functional) | = 26 mg kg-1 | Tested for anticonvulsion activity in the metrazole-induced convulsion assays in mice after 30 min of ip administration | ChEMBL. | 9871630 |
| IC50 (binding) | = 0.28 uM | In vitro binding affinity to the AMPA receptor using [3H]-AMPA binding assay | ChEMBL. | 9871630 |
| Inhibition (binding) | = 0 % | In vitro binding affinity against glycine-bining site of NMDA receptor at a concentration of 1 uM using [3H]-MDL-105,519 binding assay | ChEMBL. | 9871630 |
| Protection (functional) | = 40 % | Tested for anticonvulsion activity in the electroshock-induced convulsion assays in mice at 50 mg/kg after 30 min (i.p. administration ) | ChEMBL. | 9871630 |
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: 368123
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.