Detailed information for compound 817890
Basic information
Technical information
- Name: Unnamed compound
- MW: 495.637 | Formula: C26H33N5O3S
-
H donors: 2
H acceptors: 4
LogP: 3.96
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cccc(c1)CNc1ncnc2c1c(C)c(s2)C(=O)N1CCC(CC1)N1CCC(CC1)O
- InChi: 1S/C26H33N5O3S/c1-17-22-24(27-15-18-4-3-5-21(14-18)34-2)28-16-29-25(22)35-23(17)26(33)31-10-6-19(7-11-31)30-12-8-20(32)9-13-30/h3-5,14,16,19-20,32H,6-13,15H2,1-2H3,(H,27,28,29)
- InChiKey: KIGAQKLAILEWMB-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 |
|---|---|---|---|---|
| Mycobacterium ulcerans | oxidoreductase | 0.0032 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0032 | 1 | 1 |
| Onchocerca volvulus | 0.0032 | 1 | 1 | |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0032 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0032 | 1 | 1 |
| Echinococcus granulosus | ATP binding cassette subfamily B MDR:TAP | 0.0031 | 0.9641 | 0.9641 |
| Onchocerca volvulus | 0.0032 | 1 | 1 | |
| Brugia malayi | ABC transporter family protein | 0.0031 | 0.9641 | 0.9641 |
| Entamoeba histolytica | P-glycoprotein-2 | 0.0031 | 0.9641 | 0.9641 |
| Echinococcus granulosus | aldehyde reductase | 0.0022 | 0.5832 | 0.5832 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0032 | 1 | 1 |
| Trichomonas vaginalis | ABC transporter, half transporter, putative | 0.0031 | 0.9641 | 0.9641 |
| Echinococcus granulosus | 5'partial|ATP binding cassette sub family B | 0.003 | 0.9488 | 0.9488 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0032 | 1 | 1 |
| Leishmania major | ATP-binding cassette protein subfamily B, member 2, putative | 0.0031 | 0.9641 | 0.9641 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0032 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0032 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0032 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0032 | 1 | 1 |
| Trypanosoma brucei | prostaglandin f synthase | 0.0032 | 1 | 1 |
| Echinococcus multilocularis | ATP binding cassette subfamily B (MDR:TAP) | 0.0031 | 0.9641 | 0.9641 |
| Trichomonas vaginalis | multidrug resistance protein 1, 2, putative | 0.0031 | 0.9641 | 0.9641 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0032 | 1 | 1 |
| Trichomonas vaginalis | lipid A export ATP-binding/permease protein msba, putative | 0.0031 | 0.9641 | 0.9641 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0032 | 1 | 1 |
| Trichomonas vaginalis | multidrug resistance protein 1, 2, putative | 0.0031 | 0.9641 | 0.9641 |
| Echinococcus multilocularis | multidrug resistance protein 1 | 0.0031 | 0.9641 | 0.9641 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0032 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0032 | 1 | 1 |
| Leishmania major | prostaglandin f synthase, putative | 0.0032 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | ABC-type multidrug transport system, ATPase and permease component | 0.001 | 0 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0032 | 1 | 1 |
| Echinococcus multilocularis | ATP binding cassette subfamily B (MDR:TAP) | 0.0031 | 0.9641 | 0.9641 |
| Trichomonas vaginalis | multidrug resistance protein 1, 2, putative | 0.0031 | 0.9641 | 0.9641 |
| Trypanosoma cruzi | aldo-keto reductase | 0.0032 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.0032 | 1 | 1 |
| Mycobacterium tuberculosis | Probable transmembrane multidrug efflux pump | 0.0031 | 0.9641 | 0.9641 |
| Loa Loa (eye worm) | multidrug resistance protein 3 | 0.0031 | 0.9641 | 0.9641 |
| Echinococcus multilocularis | ATP binding cassette sub family B | 0.003 | 0.9488 | 0.9488 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.0032 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0032 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0032 | 1 | 1 |
| Entamoeba histolytica | P-glyco protein 6, putative | 0.0031 | 0.9641 | 0.9641 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0032 | 1 | 1 |
| Trichomonas vaginalis | lipid A export ATP-binding/permease protein msba, putative | 0.0031 | 0.9641 | 0.9641 |
| Loa Loa (eye worm) | oxidoreductase | 0.0032 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0031 | 0.9641 | 0.9641 |
| Echinococcus granulosus | ATP binding cassette subfamily B MDR:TAP | 0.0031 | 0.9641 | 0.9641 |
| Trichomonas vaginalis | multidrug resistance protein 1, 2, putative | 0.0031 | 0.9641 | 0.9641 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0032 | 1 | 1 |
| Echinococcus granulosus | multidrug resistance protein 1 | 0.0031 | 0.9641 | 0.9641 |
| Plasmodium vivax | multidrug resistance protein 1, putative | 0.0031 | 0.9641 | 1 |
| Onchocerca volvulus | 0.0032 | 1 | 1 | |
| Echinococcus multilocularis | multidrug resistance protein 1 | 0.0031 | 0.9641 | 0.9641 |
| Trichomonas vaginalis | ABC transporter, putative | 0.0031 | 0.9641 | 0.9641 |
| Trichomonas vaginalis | lipid A export ATP-binding/permease protein msba, putative | 0.0031 | 0.9641 | 0.9641 |
| Trichomonas vaginalis | ATP-binding cassette transporter, putative | 0.0031 | 0.9641 | 0.9641 |
| Schistosoma mansoni | multidrug resistance protein | 0.0031 | 0.9641 | 0.9641 |
| Echinococcus multilocularis | multidrug resistance protein 1 | 0.0022 | 0.5404 | 0.5404 |
| Loa Loa (eye worm) | hypothetical protein | 0.003 | 0.9488 | 0.9488 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0032 | 1 | 1 |
| Echinococcus multilocularis | ATP binding cassette subfamily B (MDR:TAP) | 0.0031 | 0.9641 | 0.9641 |
| Giardia lamblia | Aldose reductase | 0.0032 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0032 | 1 | 1 |
| Trichomonas vaginalis | ABC transporter, half transporter, putative | 0.0031 | 0.9641 | 0.9641 |
| Echinococcus multilocularis | aldo keto reductase | 0.0032 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0032 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0032 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0032 | 1 | 1 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.0032 | 1 | 1 |
| Chlamydia trachomatis | ABC transporter ATP binding protein/permease | 0.0031 | 0.9641 | 0.5 |
| Echinococcus multilocularis | ATP binding cassette subfamily B (MDR:TAP) | 0.0031 | 0.9641 | 0.9641 |
| Schistosoma mansoni | pol-related | 0.0032 | 1 | 1 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.0032 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0032 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0031 | 0.9641 | 0.9641 |
| Echinococcus granulosus | multidrug resistance protein 1 | 0.0031 | 0.9641 | 0.9641 |
| Toxoplasma gondii | ATP-binding cassette transporter ABC.B1 | 0.0031 | 0.9641 | 0.9641 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0032 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0032 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0032 | 1 | 1 |
| Trichomonas vaginalis | lipid A export ATP-binding/permease protein msba, putative | 0.0031 | 0.9641 | 0.9641 |
| Echinococcus multilocularis | aldo keto reductase | 0.0032 | 1 | 1 |
| Echinococcus granulosus | multidrug resistance protein 1 | 0.0022 | 0.5404 | 0.5404 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0032 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0032 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.0032 | 1 | 1 |
| Onchocerca volvulus | 0.0032 | 1 | 1 | |
| Trichomonas vaginalis | lipid A export ATP-binding/permease protein msba, putative | 0.0031 | 0.9641 | 0.9641 |
| Trichomonas vaginalis | taga, putative | 0.0031 | 0.9641 | 0.9641 |
| Onchocerca volvulus | 0.0032 | 1 | 1 | |
| Trichomonas vaginalis | ATP-binding cassette transporter, putative | 0.0031 | 0.9641 | 0.9641 |
| Trichomonas vaginalis | ATP-binding cassette transporter, putative | 0.0031 | 0.9641 | 0.9641 |
| Toxoplasma gondii | ABC transporter transmembrane region domain-containing protein | 0.0031 | 0.9641 | 0.9641 |
| Trichomonas vaginalis | abcb9, putative | 0.0031 | 0.9641 | 0.9641 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0032 | 1 | 1 |
| Echinococcus granulosus | multidrug resistance protein 1 | 0.0031 | 0.9641 | 0.9641 |
| Echinococcus granulosus | aldo keto reductase | 0.0032 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0032 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0032 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0032 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0032 | 1 | 1 |
| Echinococcus granulosus | multidrug resistance protein 1 | 0.0022 | 0.5404 | 0.5404 |
| Loa Loa (eye worm) | oxidoreductase | 0.0032 | 1 | 1 |
| Schistosoma mansoni | multidrug resistance protein | 0.0031 | 0.9641 | 0.9641 |
| Schistosoma mansoni | aldo-keto reductase | 0.0032 | 1 | 1 |
| Trichomonas vaginalis | ABC transporter, putative | 0.0031 | 0.9641 | 0.9641 |
| Wolbachia endosymbiont of Brugia malayi | ABC-type protease secretion system, ATPase and permease component, AprD | 0.001 | 0 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0032 | 1 | 1 |
| Loa Loa (eye worm) | ATP-binding cassette sub-family B member 2 | 0.0031 | 0.9641 | 0.9641 |
| Entamoeba histolytica | P-glycoprotein-2 | 0.0031 | 0.9641 | 0.9641 |
| Echinococcus multilocularis | ATP binding cassette subfamily B (MDR:TAP) | 0.0031 | 0.9641 | 0.9641 |
| Trichomonas vaginalis | multidrug resistance protein 1, 2, putative | 0.0031 | 0.9641 | 0.9641 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0032 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0032 | 1 | 1 |
| Onchocerca volvulus | 0.0032 | 1 | 1 | |
| Trichomonas vaginalis | ATP-binding cassette transporter, putative | 0.0031 | 0.9641 | 0.9641 |
| Loa Loa (eye worm) | oxidoreductase | 0.0032 | 1 | 1 |
| Echinococcus granulosus | hypothetical protein | 0.0032 | 1 | 1 |
| Trichomonas vaginalis | multidrug resistance protein 1, 2, putative | 0.0031 | 0.9641 | 0.9641 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0032 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0032 | 1 | 1 |
| Echinococcus multilocularis | aldehyde reductase | 0.0022 | 0.5832 | 0.5832 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0032 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0032 | 1 | 1 |
| Echinococcus granulosus | ATP binding cassette subfamily B MDR:TAP | 0.0031 | 0.9641 | 0.9641 |
| Mycobacterium leprae | Conserved hypothetical protein | 0.0022 | 0.5832 | 0.5832 |
| Echinococcus multilocularis | aldo keto reductase | 0.0032 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0032 | 1 | 1 |
| Leishmania major | p-glycoprotein | 0.0031 | 0.9641 | 0.9641 |
| Schistosoma mansoni | smdr2 | 0.0031 | 0.9641 | 0.9641 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0032 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0032 | 1 | 1 |
| Brugia malayi | multidrug resistance protein 3 | 0.0031 | 0.9641 | 0.9641 |
| Trichomonas vaginalis | ATP-binding cassette transporter, putative | 0.0031 | 0.9641 | 0.9641 |
| Entamoeba histolytica | P-glycoprotein-2, putative | 0.0031 | 0.9641 | 0.9641 |
| Toxoplasma gondii | aldose reductase, putative | 0.0032 | 1 | 1 |
| Entamoeba histolytica | P-glycoprotein-1 | 0.0031 | 0.9641 | 0.9641 |
| Trichomonas vaginalis | lipid A export ATP-binding/permease protein msba, putative | 0.0031 | 0.9641 | 0.9641 |
| Trichomonas vaginalis | ATP-binding cassette transporter, putative | 0.0022 | 0.5404 | 0.5404 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0032 | 1 | 1 |
| Trichomonas vaginalis | ABC transporter, putative | 0.0031 | 0.9641 | 0.9641 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0032 | 1 | 1 |
| Plasmodium falciparum | multidrug resistance protein 1 | 0.0031 | 0.9641 | 1 |
| Entamoeba histolytica | P-glycoprotein 5, putative | 0.0031 | 0.9641 | 0.9641 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0032 | 1 | 1 |
| Trichomonas vaginalis | ABC transporter, putative | 0.0031 | 0.9641 | 0.9641 |
| Trichomonas vaginalis | abcb9, putative | 0.0031 | 0.9641 | 0.9641 |
| Trichomonas vaginalis | multidrug resistance protein 1, 2, putative | 0.0031 | 0.9641 | 0.9641 |
| Leishmania major | aldo-keto reductase-like protein | 0.0032 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0032 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0032 | 1 | 1 |
| Entamoeba histolytica | P-glycoprotein-5 | 0.0031 | 0.9641 | 0.9641 |
| Schistosoma mansoni | multidrug resistance protein | 0.0031 | 0.9641 | 0.9641 |
| Trichomonas vaginalis | lipid A export ATP-binding/permease protein msba, putative | 0.0031 | 0.9641 | 0.9641 |
| Echinococcus granulosus | ATP binding cassette subfamily B MDR:TAP | 0.0031 | 0.9641 | 0.9641 |
| Loa Loa (eye worm) | oxidoreductase | 0.0032 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0032 | 1 | 1 |
| Trichomonas vaginalis | lipid A export ATP-binding/permease protein msba, putative | 0.0031 | 0.9641 | 0.9641 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0032 | 1 | 1 |
| Trichomonas vaginalis | abcb9, putative | 0.0031 | 0.9641 | 0.9641 |
Activities
No activities found for this compound.
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
- Search by Saint Jude
Bibliographic References
No literature references available for this target.
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