Detailed information for compound 300513
Basic information
Technical information
- Name: Unnamed compound
- MW: 367.465 | Formula: C20H21N3O2S
-
H donors: 1
H acceptors: 2
LogP: 3.51
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: CNc1c(C(=O)N(c2ccccc2)C)c(=O)n(c2c1cc(SC)cc2)C
- InChi: 1S/C20H21N3O2S/c1-21-18-15-12-14(26-4)10-11-16(15)23(3)20(25)17(18)19(24)22(2)13-8-6-5-7-9-13/h5-12,21H,1-4H3
- InChiKey: VPEFSJBXRRJJIM-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 |
|---|---|---|---|---|
| Schistosoma mansoni | patched 1 | 0.0121 | 0.3319 | 0.3319 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0065 | 0.1164 | 0.1164 |
| Entamoeba histolytica | hypothetical protein | 0.0037 | 0.0076 | 0.5 |
| Leishmania major | 3-hydroxy-3-methylglutaryl-CoA reductase | 0.0295 | 1 | 0.5 |
| Loa Loa (eye worm) | RNA binding protein | 0.0065 | 0.1164 | 0.1164 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0123 | 0.3394 | 0.3394 |
| Brugia malayi | hypothetical protein | 0.0037 | 0.0076 | 0.0076 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0123 | 0.3394 | 0.3394 |
| Echinococcus granulosus | hydroxymethylglutaryl coenzyme A reductase | 0.0295 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0037 | 0.0076 | 0.5 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.0138 | 0.3972 | 1 |
| Trypanosoma cruzi | 3-hydroxy-3-methylglutaryl-CoA reductase, putative | 0.0295 | 1 | 0.5 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0051 | 0.0628 | 0.0628 |
| Loa Loa (eye worm) | hypothetical protein | 0.0295 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0065 | 0.1164 | 0.1164 |
| Entamoeba histolytica | hypothetical protein | 0.0037 | 0.0076 | 0.5 |
| Brugia malayi | CHE-14 protein | 0.0121 | 0.3319 | 0.3319 |
| Schistosoma mansoni | niemann-pick C1 (NPC1) | 0.0121 | 0.3319 | 0.3319 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0051 | 0.0628 | 0.0628 |
| Echinococcus granulosus | Niemann Pick C1 protein | 0.0121 | 0.3319 | 0.3268 |
| Trypanosoma cruzi | 3-hydroxy-3-methylglutaryl-CoA reductase | 0.0295 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0051 | 0.0628 | 0.0628 |
| Echinococcus multilocularis | Niemann Pick C1 protein | 0.0121 | 0.3319 | 0.3268 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.0138 | 0.3972 | 1 |
| Echinococcus multilocularis | sterol regulatory element binding protein | 0.0121 | 0.3319 | 0.3268 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0065 | 0.1164 | 0.1164 |
| Trypanosoma brucei | 3-hydroxy-3-methylglutaryl-CoA reductase, putative | 0.0295 | 1 | 0.5 |
| Echinococcus granulosus | Protein patched homolog 1 | 0.0121 | 0.3319 | 0.3268 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0065 | 0.1164 | 0.1164 |
| Mycobacterium ulcerans | hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase | 0.0295 | 1 | 0.5 |
| Schistosoma mansoni | hydroxymethylglutaryl-CoA reductase (NADPH) | 0.0295 | 1 | 1 |
| Echinococcus granulosus | sterol regulatory element binding protein | 0.0121 | 0.3319 | 0.3268 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0065 | 0.1164 | 0.1164 |
| Entamoeba histolytica | hypothetical protein | 0.0037 | 0.0076 | 0.5 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0065 | 0.1164 | 0.1164 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.0138 | 0.3972 | 1 |
| Brugia malayi | MH2 domain containing protein | 0.0123 | 0.3394 | 0.3394 |
| Echinococcus granulosus | tar DNA binding protein | 0.0065 | 0.1164 | 0.1097 |
| Schistosoma mansoni | hypothetical protein | 0.0037 | 0.0076 | 0.0076 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0065 | 0.1164 | 0.1097 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0037 | 0.0076 | 0.0076 |
| Brugia malayi | TAR-binding protein | 0.0065 | 0.1164 | 0.1164 |
| Loa Loa (eye worm) | abnormal chemotaxis protein 14 | 0.0121 | 0.3319 | 0.3319 |
| Echinococcus multilocularis | hydroxymethylglutaryl coenzyme A reductase | 0.0295 | 1 | 1 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0065 | 0.1164 | 0.1164 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0051 | 0.0628 | 0.0628 |
| Giardia lamblia | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 0.0138 | 0.3972 | 0.5 |
| Brugia malayi | RNA binding protein | 0.0065 | 0.1164 | 0.1164 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0065 | 0.1164 | 0.1164 |
| Echinococcus multilocularis | protein dispatched 1 | 0.0121 | 0.3319 | 0.3268 |
| Echinococcus multilocularis | protein patched | 0.0121 | 0.3319 | 0.3268 |
| Loa Loa (eye worm) | hypothetical protein | 0.0121 | 0.3319 | 0.3319 |
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.