Detailed information for compound 456375
Basic information
Technical information
- Name: Unnamed compound
- MW: 418.92 | Formula: C20H27ClN6O2
-
H donors: 3
H acceptors: 4
LogP: 4.48
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: NCC1CCC(CC1)CNc1nc(NCc2cccc(c2C)Cl)ncc1[N+](=O)[O-]
- InChi: 1S/C20H27ClN6O2/c1-13-16(3-2-4-17(13)21)11-24-20-25-12-18(27(28)29)19(26-20)23-10-15-7-5-14(9-22)6-8-15/h2-4,12,14-15H,5-11,22H2,1H3,(H2,23,24,25,26)
- InChiKey: SIHMBCMIDYTYIB-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | protein kinase C, theta | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | Get druggable targets OG5_132502 | All targets in OG5_132502 |
| Loa Loa (eye worm) | hypothetical protein | Get druggable targets OG5_132502 | All targets in OG5_132502 |
| Loa Loa (eye worm) | hypothetical protein | Get druggable targets OG5_132502 | All targets in OG5_132502 |
| Loa Loa (eye worm) | hypothetical protein | Get druggable targets OG5_132502 | All targets in OG5_132502 |
| Loa Loa (eye worm) | hypothetical protein | Get druggable targets OG5_132502 | All targets in OG5_132502 |
| Onchocerca volvulus | Get druggable targets OG5_132502 | All targets in OG5_132502 |
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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0167 | 0.4172 | 0.9226 |
| Schistosoma mansoni | atypical protein kinase C | 0.0022 | 0.0248 | 0.0248 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0022 | 0.0248 | 0.0248 |
| Trypanosoma brucei | DNA repair and recombination helicase protein PIF6 | 0.0381 | 1 | 1 |
| Leishmania major | PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative | 0.0381 | 1 | 0.5 |
| Entamoeba histolytica | DNA repair and recombination protein, putative | 0.0381 | 1 | 1 |
| Giardia lamblia | Rrm3p helicase | 0.0381 | 1 | 0.5 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0022 | 0.0248 | 0.0248 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0381 | 1 | 1 |
| Trypanosoma cruzi | DNA repair and recombination helicase protein PIF6, putative | 0.0381 | 1 | 0.5 |
| Echinococcus multilocularis | protein kinase c iota type | 0.0022 | 0.0248 | 0.0248 |
| Loa Loa (eye worm) | hypothetical protein | 0.018 | 0.4522 | 1 |
| Trypanosoma cruzi | DNA repair and recombination helicase protein PIF7, putative | 0.0381 | 1 | 0.5 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0022 | 0.0248 | 0.0248 |
| Loa Loa (eye worm) | hypothetical protein | 0.0167 | 0.4172 | 0.9226 |
| Echinococcus multilocularis | ATP dependent DNA helicase PIF1 | 0.0381 | 1 | 1 |
| Onchocerca volvulus | 0.0167 | 0.4172 | 0.5 | |
| Echinococcus multilocularis | Protein kinase C, brain isozyme | 0.0022 | 0.0248 | 0.0248 |
| Trypanosoma brucei | DNA repair and recombination helicase protein PIF7 | 0.0381 | 1 | 1 |
| Brugia malayi | protein kinase C II. | 0.0022 | 0.0248 | 1 |
| Leishmania major | PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative | 0.0381 | 1 | 0.5 |
| Echinococcus multilocularis | protein kinase c epsilon type | 0.0022 | 0.0248 | 0.0248 |
| Echinococcus granulosus | protein kinase c iota type | 0.0022 | 0.0248 | 0.0248 |
| Loa Loa (eye worm) | AGC/PKC/ETA protein kinase | 0.0022 | 0.0248 | 0.0547 |
| Echinococcus granulosus | protein kinase c epsilon type | 0.0022 | 0.0248 | 0.0248 |
| Trypanosoma cruzi | DNA repair and recombination helicase protein PIF7, putative | 0.0381 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0167 | 0.4172 | 0.9226 |
| Toxoplasma gondii | AGC kinase | 0.0013 | 0 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0381 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0176 | 0.442 | 0.9773 |
| Echinococcus granulosus | Protein kinase C brain isozyme | 0.0022 | 0.0248 | 0.0248 |
| Entamoeba histolytica | hypothetical protein, conserved | 0.0381 | 1 | 1 |
Activities
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
No external resources registered for this compound
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.