Detailed information for compound 423935
Basic information
Technical information
- Name: Unnamed compound
- MW: 315.372 | Formula: C12H25N7O3
-
H donors: 5
H acceptors: 3
LogP: -0.59
Rotable bonds: 11
Rule of 5 violations (Lipinski): 1 - SMILES: CN[C@H](C(=O)N[C@@H]1CCCNC1)CCCNC(=N)N[N+](=O)[O-]
- InChi: 1S/C12H25N7O3/c1-14-10(5-3-7-16-12(13)18-19(21)22)11(20)17-9-4-2-6-15-8-9/h9-10,14-15H,2-8H2,1H3,(H,17,20)(H3,13,16,18)/t9-,10+/m1/s1
- InChiKey: GKXXRRBFZPZEMJ-ZJUUUORDSA-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 | Nitric-oxide synthase, brain | Starlite/ChEMBL | References |
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 |
|---|---|---|---|---|
| Leishmania major | p450 reductase, putative | 0.0027 | 0.5031 | 0.2313 |
| Giardia lamblia | Hypothetical protein | 0.0024 | 0.3536 | 0.5 |
| Entamoeba histolytica | ubiquitin-conjugating enzyme family protein | 0.0037 | 1 | 0.5 |
| Echinococcus multilocularis | NADPH dependent diflavin oxidoreductase 1 | 0.0027 | 0.5031 | 0.5031 |
| Chlamydia trachomatis | sulfite reductase | 0.0017 | 0 | 0.5 |
| Leishmania major | ubiquitin-conjugating enzyme e2, putative | 0.0037 | 1 | 1 |
| Trichomonas vaginalis | sulfite reductase, putative | 0.0027 | 0.5031 | 0.2313 |
| Loa Loa (eye worm) | hypothetical protein | 0.0027 | 0.5031 | 0.5031 |
| Schistosoma mansoni | cytochrome P450 reductase | 0.0027 | 0.5031 | 0.5031 |
| Plasmodium falciparum | ubiquitin-conjugating enzyme E2 N, putative | 0.0037 | 1 | 1 |
| Loa Loa (eye worm) | ubiquitin conjugating enzyme protein 13 | 0.0037 | 1 | 1 |
| Echinococcus granulosus | ubiquitin conjugating enzyme E2 N | 0.0037 | 1 | 1 |
| Echinococcus multilocularis | NADPH cytochrome P450 reductase | 0.0027 | 0.5031 | 0.5031 |
| Leishmania major | NADPH-cytochrome p450 reductase-like protein | 0.0027 | 0.5031 | 0.2313 |
| Brugia malayi | ubiquitin conjugating enzyme protein 13 | 0.0037 | 1 | 1 |
| Trypanosoma cruzi | ubiquitin-conjugating enzyme E2, putative | 0.0037 | 1 | 1 |
| Trypanosoma brucei | ubiquitin-protein ligase, putative | 0.0037 | 1 | 1 |
| Schistosoma mansoni | ubiquitin conjugating enzyme 13 | 0.0037 | 1 | 1 |
| Plasmodium vivax | ubiquitin-conjugating enzyme E2 N, putative | 0.0037 | 1 | 1 |
| Trichomonas vaginalis | ubiquitin-conjugating enzyme E2, putative | 0.0037 | 1 | 1 |
| Echinococcus multilocularis | ubiquitin conjugating enzyme E2 N | 0.0037 | 1 | 1 |
| Brugia malayi | FAD binding domain containing protein | 0.0027 | 0.5031 | 0.5031 |
| Plasmodium vivax | NADPH-cytochrome p450 reductase, putative | 0.0027 | 0.5031 | 0.2313 |
| Echinococcus granulosus | NADPH dependent diflavin oxidoreductase 1 | 0.0027 | 0.5031 | 0.5031 |
| Brugia malayi | flavodoxin family protein | 0.0027 | 0.5031 | 0.5031 |
| Toxoplasma gondii | ubiquitin-conjugating enzyme subfamily protein | 0.0037 | 1 | 0.5 |
| Loa Loa (eye worm) | FAD binding domain-containing protein | 0.0027 | 0.5031 | 0.5031 |
| Trichomonas vaginalis | ubiquitin-conjugating enzyme E2, putative | 0.0037 | 1 | 1 |
| Mycobacterium ulcerans | formate dehydrogenase H FdhF | 0.0027 | 0.5031 | 0.5 |
| Giardia lamblia | Nitric oxide synthase, inducible | 0.0024 | 0.3536 | 0.5 |
| Echinococcus granulosus | NADPH cytochrome P450 reductase | 0.0027 | 0.5031 | 0.5031 |
| Loa Loa (eye worm) | ubiquitin conjugating enzyme protein 13 | 0.0037 | 1 | 1 |
| Trypanosoma cruzi | ubiquitin-conjugating enzyme E2, putative | 0.0037 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 2.26 uM | Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay | ChEMBL. | 17239601 |
| Ki (binding) | = 2.26 uM | Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay | ChEMBL. | 17239601 |
| Ki (binding) | = 174 uM | Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay | ChEMBL. | 17239601 |
| Ki (binding) | = 174 uM | Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay | ChEMBL. | 17239601 |
| Ki (binding) | = 242 uM | Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay | ChEMBL. | 17239601 |
| Ki (binding) | = 242 uM | Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay | ChEMBL. | 17239601 |
| Ratio Ki (binding) | = 77 | Selectivity of rat recombinant nNOS over bovine recombinant eNOS | ChEMBL. | 17239601 |
| Ratio Ki (binding) | = 107 | Selectivity of rat recombinant nNOS over mouse recombinant iNOS | ChEMBL. | 17239601 |
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: CHEMBL226499
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.