Detailed information for compound 928246
Basic information
Technical information
- Name: Unnamed compound
- MW: 495.351 | Formula: C22H26INO4
-
H donors: 1
H acceptors: 2
LogP: 5.25
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: Oc1cc(OCCCC[N+]2(C)CCCC2)cc2c1c(=O)c1c(o2)cccc1.[I-]
- InChi: 1S/C22H25NO4.HI/c1-23(10-4-5-11-23)12-6-7-13-26-16-14-18(24)21-20(15-16)27-19-9-3-2-8-17(19)22(21)25;/h2-3,8-9,14-15H,4-7,10-13H2,1H3;1H
- InChiKey: ONDXPQOHIFXAQT-UHFFFAOYSA-N
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 |
|---|---|---|---|---|
| Trypanosoma brucei | rac serine-threonine kinase, putative | 0.0044 | 0.0017 | 0.5 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0331 | 0.2988 | 1 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0044 | 0.0017 | 1 |
| Echinococcus multilocularis | Protein kinase C, brain isozyme | 0.006 | 0.0185 | 0.0566 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0325 | 0.2931 | 0.9807 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0213 | 0.1775 | 0.5918 |
| Schistosoma mansoni | atypical protein kinase C | 0.0057 | 0.0156 | 0.0469 |
| Loa Loa (eye worm) | AGC/DMPK/ROCK protein kinase | 0.1008 | 1 | 1 |
| Echinococcus granulosus | protein kinase c epsilon type | 0.0213 | 0.1775 | 0.5918 |
| Echinococcus multilocularis | ras gtpase | 0.031 | 0.2779 | 0.9295 |
| Toxoplasma gondii | AGC kinase | 0.0044 | 0.0017 | 0.5 |
| Echinococcus granulosus | serine:threonine protein kinase N2 | 0.0331 | 0.2988 | 1 |
| Echinococcus granulosus | serine:threonine protein kinase N2 | 0.0155 | 0.1173 | 0.3892 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.006 | 0.0185 | 0.0566 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.006 | 0.0185 | 0.0566 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0044 | 0.0017 | 1 |
| Echinococcus multilocularis | serine:threonine protein kinase N2 | 0.0331 | 0.2988 | 1 |
| Echinococcus multilocularis | protein kinase c epsilon type | 0.0213 | 0.1775 | 0.5918 |
| Onchocerca volvulus | 0.0325 | 0.2931 | 1 | |
| Echinococcus granulosus | ras gtpase | 0.031 | 0.2779 | 0.9295 |
| Echinococcus granulosus | protein kinase C gamma type | 0.0046 | 0.0046 | 0.0097 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0044 | 0.0017 | 1 |
| Loa Loa (eye worm) | GTP-binding protein | 0.031 | 0.2779 | 0.2767 |
| Echinococcus granulosus | protein kinase c iota type | 0.0057 | 0.0156 | 0.0469 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0048 | 0.0065 | 0.0048 |
| Schistosoma mansoni | cell polarity protein | 0.031 | 0.2779 | 0.9295 |
| Brugia malayi | protein kinase C II. | 0.0213 | 0.1775 | 0.1762 |
| Schistosoma mansoni | cell polarity protein | 0.031 | 0.2779 | 0.9295 |
| Brugia malayi | Fes/CIP4 homology domain containing protein | 0.0159 | 0.1212 | 0.1197 |
| Echinococcus granulosus | serine:threonine protein kinase N2 | 0.0287 | 0.2538 | 0.8484 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0044 | 0.0017 | 1 |
| Echinococcus granulosus | Protein kinase C brain isozyme | 0.006 | 0.0185 | 0.0566 |
| Echinococcus multilocularis | protein kinase c iota type | 0.0057 | 0.0156 | 0.0469 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0044 | 0.0017 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0048 | 0.0065 | 0.0048 |
| Entamoeba histolytica | PH domain containing protein kinase, putative | 0.0155 | 0.1173 | 1 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0044 | 0.0017 | 1 |
| Brugia malayi | Hr1 repeat family protein | 0.0331 | 0.2988 | 0.2977 |
| Brugia malayi | GTP-binding protein | 0.031 | 0.2779 | 0.2767 |
| Loa Loa (eye worm) | AGC/PKC/ETA protein kinase | 0.0213 | 0.1775 | 0.1762 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0044 | 0.0017 | 1 |
| Echinococcus granulosus | rho-associated protein kinase 1 | 0.0325 | 0.2931 | 0.9807 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0044 | 0.0017 | 1 |
| Echinococcus multilocularis | serine:threonine protein kinase N2 | 0.0287 | 0.2538 | 0.8484 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0044 | 0.0017 | 1 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0048 | 0.0065 | 0.0048 |
| Echinococcus multilocularis | rho associated protein kinase | 0.0325 | 0.2931 | 0.9807 |
| Loa Loa (eye worm) | thyroid receptor interactor | 0.0159 | 0.1212 | 0.1197 |
| Echinococcus multilocularis | serine:threonine protein kinase N2 | 0.0197 | 0.1607 | 0.5352 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0044 | 0.0017 | 1 |
| Echinococcus multilocularis | serine threonine protein kinase | 0.0046 | 0.0046 | 0.0097 |
| Loa Loa (eye worm) | AGC/PKN protein kinase | 0.0331 | 0.2988 | 0.2977 |
| Brugia malayi | GTP-binding protein, identical | 0.031 | 0.2779 | 0.2767 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0048 | 0.0065 | 0.0048 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0044 | 0.0017 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 8.04 uM | Antiproliferative activity against human MGC803 cells assessed as inhibition of cell viability after 48 hrs by MTT assay | ChEMBL. | 25113877 |
| IC50 (functional) | > 100 uM | Antiproliferative activity against human CNE cells assessed as inhibition of cell viability after 48 hrs by MTT assay | ChEMBL. | 25113877 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 25113877 |
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: CHEMBL3331600
Bibliographic References
No literature references available for this target.
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