Detailed information for compound 604934
Basic information
Technical information
- Name: Unnamed compound
- MW: 284.439 | Formula: C18H22NS+
-
H donors: 0
H acceptors: 0
LogP: 4.91
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: CC[n+]1c(/C=C\2/CC(C)CC(=C2)C)sc2c1cccc2
- InChi: 1S/C18H22NS/c1-4-19-16-7-5-6-8-17(16)20-18(19)12-15-10-13(2)9-14(3)11-15/h5-8,10,12,14H,4,9,11H2,1-3H3/q+1/b15-12+
- InChiKey: OTYHHPGJORTTBO-NTCAYCPXSA-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 |
|---|---|---|---|---|
| Mycobacterium ulcerans | 3-oxoacyl-ACP synthase | 0.29554 | 1 | 0.5 |
| Entamoeba histolytica | fatty acid elongase, putative | 0.0383818 | 0.0311953 | 0.5 |
| Mycobacterium tuberculosis | 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) | 0.29554 | 1 | 0.5 |
| Schistosoma mansoni | neuropeptide receptor | 0.0301014 | 0 | 0.5 |
| Entamoeba histolytica | fatty acid elongase, putative | 0.0383818 | 0.0311953 | 0.5 |
| Echinococcus multilocularis | G protein coupled receptor 139 | 0.0301014 | 0 | 0.5 |
| Echinococcus granulosus | neuropeptide receptor | 0.0301014 | 0 | 0.5 |
| Entamoeba histolytica | fatty acid elongase, putative | 0.0383818 | 0.0311953 | 0.5 |
| Plasmodium falciparum | beta-ketoacyl-ACP synthase III | 0.29554 | 1 | 0.5 |
| Chlamydia trachomatis | oxoacyl-ACP synthase III | 0.29554 | 1 | 0.5 |
| Mycobacterium ulcerans | beta-ketoacyl synthase-like protein | 0.29554 | 1 | 0.5 |
| Mycobacterium ulcerans | 3-oxoacyl-ACP synthase | 0.29554 | 1 | 0.5 |
| Plasmodium vivax | beta-ketoacyl-acyl carrier protein synthase III precursor, putative | 0.29554 | 1 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | 3-oxoacyl-ACP synthase | 0.29554 | 1 | 0.5 |
| Echinococcus multilocularis | neuropeptide receptor | 0.0301014 | 0 | 0.5 |
| Entamoeba histolytica | fatty acid elongase, putative | 0.0383818 | 0.0311953 | 0.5 |
| Entamoeba histolytica | fatty acid elongase, putative | 0.0383818 | 0.0311953 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. | ChEMBL. | 22096101 | |
| CC50 (functional) | > 10 uM | Huh7 cytotoxicity for Pf inhibitors | Novartis-GNF Malaria Box. | No reference |
| CC50 | > 10 uM | NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) | ChEMBL. | 18579783 |
| EC50 (functional) | > 0.913 uM | W2 Pf proliferation inhibition | Novartis-GNF Malaria Box. | No reference |
| EC50 (functional) | > 0.913 uM | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay | ChEMBL. | 18579783 |
| EC50 (functional) | > 1.136 uM | PF proliferation inhibition 3D7 | Novartis-GNF Malaria Box. | No reference |
| EC50 (functional) | > 1.136 uM | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay | ChEMBL. | 18579783 |
| IFI promiscuity index | = 0.07143 | IFI promiscuity index | Novartis-GNF Malaria Box. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | 18579783 |
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: CHEMBL600281
- Search by Novartis-GNF Malaria Box
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.