Detailed information for compound 1691535
Basic information
Technical information
- Name: Unnamed compound
- MW: 697.637 | Formula: C40H42BrO4P
-
H donors: 0
H acceptors: 3
LogP: 10.87
Rotable bonds: 16
Rule of 5 violations (Lipinski): 2 - SMILES: O=C(OC1=C(C)C(=O)c2c(C1=O)cccc2)CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
- InChi: 1S/C40H42O4P.BrH/c1-31-38(42)35-27-18-19-28-36(35)39(43)40(31)44-37(41)29-17-6-4-2-3-5-7-20-30-45(32-21-11-8-12-22-32,33-23-13-9-14-24-33)34-25-15-10-16-26-34;/h8-16,18-19,21-28H,2-7,17,20,29-30H2,1H3;1H/q+1;/p-1
- InChiKey: IOESINOJACGBBI-UHFFFAOYSA-M
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 |
|---|---|---|---|---|
| Plasmodium falciparum | enoyl-acyl carrier reductase | 0.0439 | 1 | 1 |
| Plasmodium vivax | enoyl-acyl carrier protein reductase | 0.0439 | 1 | 1 |
| Leishmania major | dehydrogenase/oxidoreductase-like protein | 0.003 | 0.01 | 1 |
| Brugia malayi | oxidoreductase, short chain dehydrogenase/reductase family protein | 0.003 | 0.01 | 0.0196 |
| Entamoeba histolytica | 3-oxoacyl-(acyl-carrier protein) reductase, putative | 0.003 | 0.01 | 0.5 |
| Schistosoma mansoni | dihydropteridine reductase | 0.003 | 0.01 | 0.5 |
| Onchocerca volvulus | Huntingtin homolog | 0.0124 | 0.2392 | 1 |
| Leishmania major | dehydrogenase/oxidoreductase-like protein | 0.003 | 0.01 | 1 |
| Loa Loa (eye worm) | follicle stimulating hormone receptor | 0.0235 | 0.5073 | 1 |
| Leishmania major | 3-oxoacyl-ACP reductase, putative | 0.003 | 0.01 | 1 |
| Onchocerca volvulus | Huntingtin homolog | 0.0124 | 0.2392 | 1 |
| Mycobacterium ulcerans | enoyl-(acyl carrier protein) reductase | 0.0439 | 1 | 1 |
| Trypanosoma brucei | pteridine reductase 1 | 0.003 | 0.01 | 1 |
| Plasmodium falciparum | 3-oxoacyl-[acyl-carrier-protein] reductase | 0.003 | 0.01 | 0.01 |
| Trypanosoma cruzi | beta-ketoacyl-ACP reductase | 0.003 | 0.01 | 1 |
| Trypanosoma brucei | beta-ketoacyl-ACP reductase | 0.003 | 0.01 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.003 | 0.01 | 0.0196 |
| Mycobacterium leprae | NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) | 0.0439 | 1 | 1 |
| Trypanosoma brucei | oxidoreductase-like protein | 0.003 | 0.01 | 1 |
| Loa Loa (eye worm) | retinol dehydrogenase 12 | 0.003 | 0.01 | 0.0196 |
| Echinococcus granulosus | 3 oxoacyl acyl carrier protein reductase | 0.003 | 0.01 | 0.5 |
| Brugia malayi | hypothetical protein | 0.0124 | 0.2392 | 0.4714 |
| Toxoplasma gondii | enoyl-acyl carrier reductase ENR | 0.0439 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0124 | 0.2392 | 0.4714 |
| Wolbachia endosymbiont of Brugia malayi | enoyl-ACP reductase | 0.0439 | 1 | 1 |
| Toxoplasma gondii | short chain dehydrogenase family protein, putative | 0.003 | 0.01 | 0.01 |
| Leishmania major | oxidoreductase-like protein | 0.003 | 0.01 | 1 |
| Echinococcus multilocularis | 3 oxoacyl acyl carrier protein reductase | 0.003 | 0.01 | 0.5 |
| Toxoplasma gondii | 2,4-dienoyl CoA reductase 2, peroxisomal family protein | 0.003 | 0.01 | 0.01 |
| Brugia malayi | follicle stimulating hormone receptor | 0.0235 | 0.5073 | 1 |
| Trypanosoma cruzi | beta-ketoacyl-ACP reductase | 0.003 | 0.01 | 1 |
| Schistosoma mansoni | 3-oxoacyl-[ACP] reductase | 0.003 | 0.01 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.003 | 0.01 | 0.0196 |
| Loa Loa (eye worm) | 3-hydroxyacyl-CoA dehydrogenase type II | 0.003 | 0.01 | 0.0196 |
| Leishmania major | pteridine reductase 1 | 0.003 | 0.01 | 1 |
| Trypanosoma cruzi | oxidoreductase-like protein, putative | 0.003 | 0.01 | 1 |
| Mycobacterium tuberculosis | NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) | 0.0439 | 1 | 1 |
| Plasmodium vivax | 3-oxoacyl-[acyl-carrier-protein] reductase, putative | 0.003 | 0.01 | 0.01 |
| Toxoplasma gondii | 3-ketoacyl-(acyl-carrier-protein) reductase | 0.003 | 0.01 | 0.01 |
| Brugia malayi | oxidoreductase, short chain dehydrogenase/reductase family protein | 0.003 | 0.01 | 0.0196 |
| Loa Loa (eye worm) | hypothetical protein | 0.0124 | 0.2392 | 0.4714 |
| Trichomonas vaginalis | hypothetical protein | 0.0439 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 1377 nM | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 infected in human erythrocytes assessed as reduction in parasitemia after 48 hrs by flow cytometry analysis | ChEMBL. | 24936235 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | 24936235 |
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: CHEMBL2203497
Bibliographic References
No literature references available for this target.
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