Detailed information for compound 2077503

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 428.432 | Formula: C17H19F3N6O2S
  • H donors: 1 H acceptors: 5 LogP: -0.64 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1scc(c1)CN1CC(Cn2cncn2)Cn2c(C1)ncc2.OC(=O)C(F)(F)F
  • InChi: 1S/C15H18N6S.C2HF3O2/c1-4-22-10-13(1)5-19-6-14(8-21-12-16-11-18-21)7-20-3-2-17-15(20)9-19;3-2(4,5)1(6)7/h1-4,10-12,14H,5-9H2;(H,6,7)
  • InChiKey: GVRORNWMOXEGMF-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
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0112 0.0548 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0112 0.0548 1
Loa Loa (eye worm) multidrug resistance protein 3 0.0112 0.0548 1
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0112 0.0548 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0112 0.0548 1
Entamoeba histolytica P-glycoprotein-5 0.0112 0.0548 0.0548
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0112 0.0548 1
Entamoeba histolytica P-glycoprotein-2, putative 0.0112 0.0548 0.0548
Loa Loa (eye worm) hypothetical protein 0.0112 0.0548 1
Echinococcus granulosus multidrug resistance protein 1 0.0112 0.0548 1
Loa Loa (eye worm) hypothetical protein 0.0112 0.0548 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0112 0.0548 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0112 0.0548 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0112 0.0548 1
Schistosoma mansoni smdr2 0.0112 0.0548 1
Entamoeba histolytica P-glycoprotein-2 0.0112 0.0548 0.0548
Loa Loa (eye worm) hypothetical protein 0.0111 0.0536 0.9777
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0112 0.0548 1
Echinococcus granulosus multidrug resistance protein 1 0.0078 0.021 0.3827
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0112 0.0548 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0112 0.0548 1
Trichomonas vaginalis abcb9, putative 0.0112 0.0548 1
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0112 0.0548 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0112 0.0548 1
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0541 0.4853 0.5
Brugia malayi multidrug resistance protein 3 0.0112 0.0548 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0112 0.0548 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0112 0.0548 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0112 0.0548 1
Echinococcus granulosus multidrug resistance protein 1 0.0112 0.0548 1
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0541 0.4853 0.5
Trichomonas vaginalis abcb9, putative 0.0112 0.0548 1
Entamoeba histolytica P-glycoprotein-2 0.0112 0.0548 0.0548
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0112 0.0548 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0112 0.0548 1
Leishmania major phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0541 0.4853 1
Schistosoma mansoni multidrug resistance protein 0.0112 0.0548 1
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0112 0.0548 1
Echinococcus multilocularis ATP binding cassette sub family B 0.0111 0.0536 0.9777
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0112 0.0548 1
Echinococcus multilocularis multidrug resistance protein 1 0.0078 0.021 0.3827
Plasmodium falciparum multidrug resistance protein 1 0.0112 0.0548 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0112 0.0548 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0112 0.0548 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0112 0.0548 1
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0112 0.0548 0.5
Schistosoma mansoni multidrug resistance protein 0.0112 0.0548 1
Echinococcus multilocularis multidrug resistance protein 1 0.0112 0.0548 1
Echinococcus granulosus multidrug resistance protein 1 0.0112 0.0548 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0112 0.0548 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0112 0.0548 1
Echinococcus granulosus multidrug resistance protein 1 0.0078 0.021 0.3827
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0111 0.0536 0.9777
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0112 0.0548 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0112 0.0548 1
Echinococcus multilocularis multidrug resistance protein 1 0.0112 0.0548 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0112 0.0548 1
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0541 0.4853 1
Trichomonas vaginalis ABC transporter, putative 0.0112 0.0548 1
Entamoeba histolytica P-glyco protein 6, putative 0.0112 0.0548 0.0548
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0112 0.0548 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0112 0.0548 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0112 0.0548 1
Trichomonas vaginalis ABC transporter, putative 0.0112 0.0548 1
Plasmodium vivax multidrug resistance protein 1, putative 0.0112 0.0548 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0112 0.0548 1
Trichomonas vaginalis ABC transporter, putative 0.0112 0.0548 1
Entamoeba histolytica P-glycoprotein-1 0.0112 0.0548 0.0548
Trichomonas vaginalis abcb9, putative 0.0112 0.0548 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0112 0.0548 1
Trichomonas vaginalis taga, putative 0.0112 0.0548 1
Trichomonas vaginalis ABC transporter, putative 0.0112 0.0548 1
Schistosoma mansoni multidrug resistance protein 0.0112 0.0548 1
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0541 0.4853 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0078 0.021 0.3827
Entamoeba histolytica P-glycoprotein 5, putative 0.0112 0.0548 0.0548
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0112 0.0548 1
Brugia malayi ABC transporter family protein 0.0112 0.0548 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0112 0.0548 1
Onchocerca volvulus 0.0112 0.0548 0.5

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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