Detailed information for compound 997611

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 496.652 | Formula: C25H31F3N2OS2
  • H donors: 0 H acceptors: 0 LogP: 6.59 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(N(CCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F)C)SCCN1CCCCC1
  • InChi: 1S/C25H31F3N2OS2/c1-29(24(32)33-19-18-30-15-6-3-7-16-30)17-14-23(20-8-4-2-5-9-20)31-22-12-10-21(11-13-22)25(26,27)28/h2,4-5,8-13,23H,3,6-7,14-19H2,1H3
  • InChiKey: SSYXDHNBTDRYDC-UHFFFAOYSA-N  


Substructure search Similarity search

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 granulosus GPCR family 2 0.0031 0.0256 0.0561
Brugia malayi hypothetical protein 0.0055 0.0562 0.1589
Loa Loa (eye worm) hypothetical protein 0.0031 0.0256 0.0725
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.1355 0.3829
Trypanosoma cruzi PAB1-binding protein , putative 0.0055 0.0562 1
Leishmania major hypothetical protein, conserved 0.0055 0.0562 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0097 0.1109 0.3133
Echinococcus multilocularis isocitrate dehydrogenase 0.0034 0.0301 0.0301
Plasmodium falciparum ataxin-2 like protein, putative 0.0055 0.0562 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0256 0.0725
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0 0.5
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0034 0.0301 0.5352
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0034 0.0301 0.0659
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0034 0.0301 0.0659
Toxoplasma gondii LsmAD domain-containing protein 0.0055 0.0562 0.1074
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0 0.5
Trichomonas vaginalis abcb9, putative 0.0011 0 0.5
Brugia malayi Isocitrate dehydrogenase 0.0034 0.0301 0.085
Entamoeba histolytica hypothetical protein 0.0078 0.0861 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.0301 0.5352
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0561 0.0561
Loa Loa (eye worm) hypothetical protein 0.0066 0.0714 0.2019
Trichomonas vaginalis ABC transporter, putative 0.0011 0 0.5
Brugia malayi MH2 domain containing protein 0.0116 0.1355 0.3829
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0034 0.0301 0.0301
Brugia malayi hypothetical protein 0.0078 0.0861 0.2435
Schistosoma mansoni transcription factor LCR-F1 0.0078 0.0861 0.1885
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0256 0.0561
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0011 0 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0055 0.0562 1
Trichomonas vaginalis abcb9, putative 0.0011 0 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Schistosoma mansoni hypothetical protein 0.0031 0.0256 0.0561
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0256 0.0256
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0256 0.0256
Schistosoma mansoni hypothetical protein 0.0031 0.0256 0.0561
Trichomonas vaginalis ABC transporter, putative 0.0011 0 0.5
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0024 0.0176 0.0176
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0034 0.0301 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0097 0.1109 0.3133
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0561 0.1227
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0561 0.1227
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Schistosoma mansoni hypothetical protein 0.0031 0.0256 0.0561
Schistosoma mansoni hypothetical protein 0.0066 0.0714 0.1563
Toxoplasma gondii isocitrate dehydrogenase 0.0034 0.0301 0.0575
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0561 0.1227
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Schistosoma mansoni hypothetical protein 0.0078 0.0861 0.1885
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0024 0.0176 0.0385
Brugia malayi Calcitonin receptor-like protein seb-1 0.0097 0.1109 0.3133
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0055 0.0562 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0 0.5
Trichomonas vaginalis taga, putative 0.0011 0 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0034 0.0301 0.5352
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0561 0.1585
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0256 0.0725
Loa Loa (eye worm) hypothetical protein 0.0055 0.0562 0.1589
Brugia malayi Pax transcription factor protein 2 0.0287 0.3538 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.0301 0.0301
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0561 0.0561
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0561 0.1227
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.0301 0.0301
Entamoeba histolytica hypothetical protein 0.0078 0.0861 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0561 0.1585
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0011 0 0.5
Echinococcus multilocularis GPCR, family 2 0.0031 0.0256 0.0256
Trichomonas vaginalis ABC transporter, putative 0.0011 0 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0256 0.0561
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0034 0.0301 0.0575
Entamoeba histolytica hypothetical protein 0.0078 0.0861 1
Schistosoma mansoni hypothetical protein 0.0031 0.0256 0.0561
Brugia malayi hypothetical protein 0.0035 0.0314 0.0888
Trichomonas vaginalis abcb9, putative 0.0011 0 0.5
Schistosoma mansoni hypothetical protein 0.0024 0.0176 0.0385
Echinococcus granulosus geminin 0.0367 0.4568 1
Trichomonas vaginalis ABC transporter, putative 0.0011 0 0.5
Schistosoma mansoni hypothetical protein 0.0367 0.4568 1
Loa Loa (eye worm) pax transcription factor protein 2 0.0287 0.3538 1
Schistosoma mansoni hypothetical protein 0.0367 0.4568 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0078 0.0861 0.1885
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0011 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.1355 0.3829
Brugia malayi isocitrate dehydrogenase 0.0034 0.0301 0.085
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0561 0.1227
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0066 0.0714 0.2019
Trypanosoma brucei PAB1-binding protein , putative 0.0055 0.0562 1
Entamoeba histolytica hypothetical protein 0.0078 0.0861 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0055 0.0562 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0034 0.0301 0.085
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0097 0.1109 0.3133
Echinococcus multilocularis geminin 0.0367 0.4568 0.4568
Onchocerca volvulus 0.0287 0.3538 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0078 0.0861 0.0861
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0256 0.0725
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0419 0.5236 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.0301 0.0301

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 1.56 ug ml-1 Antifungal activity against Cryptococcus neoformans after 48 hrs by broth microdilution technique ChEMBL. 18061311
MIC (functional) = 3.12 ug ml-1 Antifungal activity against Candida albicans after 48 hrs by broth microdilution technique ChEMBL. 18061311
MIC (functional) = 13.5 ug ml-1 Antitrichomonas activity against Trichomonas vaginalis after 48 hrs by trypan blue staining ChEMBL. 18061311

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.

External resources for this compound

Bibliographic References

No literature references available for this target.

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