Detailed information for compound 1124605

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 404.546 | Formula: C21H30N3O3S+
  • H donors: 1 H acceptors: 4 LogP: 3.92 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(cc1)S(=O)(=O)C
  • InChi: 1S/C21H30N3O3S/c1-3-4-5-6-7-8-16-24-20-22-14-9-15-23(20)17-21(24,25)18-10-12-19(13-11-18)28(2,26)27/h9-15,25H,3-8,16-17H2,1-2H3/q+1/t21-/m1/s1
  • InChiKey: QHBRZPOBVWMEEL-OAQYLSRUSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Brugia malayi Prion-like- 0.0207 0.0535 0.0535
Echinococcus multilocularis neuroglian 0.0207 0.0535 0.0561
Loa Loa (eye worm) TK protein kinase 0.2124 1 1
Schistosoma mansoni low-density lipoprotein receptor (ldl) 0.0116 0.0085 0.0089
Loa Loa (eye worm) hypothetical protein 0.0159 0.0299 0.0266
Giardia lamblia NADH oxidase lateral transfer candidate 0.0099 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0131 0.0157 0.0124
Brugia malayi Immunoglobulin I-set domain containing protein 0.2062 0.9695 0.9695
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0207 0.0535 0.0561
Leishmania major trypanothione reductase 0.0286 0.0922 0.8359
Echinococcus multilocularis tyrosine protein kinase otk 0.0207 0.0535 0.0561
Echinococcus granulosus low density lipoprotein receptor ldl 0.0116 0.0085 0.0089
Brugia malayi Immunoglobulin I-set domain containing protein 0.0207 0.0535 0.0535
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0322 0.1103 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0725 0.309 1
Onchocerca volvulus Tyrosine kinase homolog 0.1916 0.8973 1
Loa Loa (eye worm) hypothetical protein 0.0159 0.0299 0.0266
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0116 0.0085 0.0089
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0099 0 0.5
Schistosoma mansoni septate junction protein 0.0116 0.0085 0.0089
Echinococcus granulosus twitchin 0.0212 0.0558 0.0584
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0207 0.0535 0.0503
Echinococcus multilocularis muscleblind protein 1 0.0159 0.0299 0.0313
Echinococcus granulosus Immunoglobulin 0.0116 0.0085 0.0089
Loa Loa (eye worm) hypothetical protein 0.0116 0.0085 0.0052
Loa Loa (eye worm) hypothetical protein 0.0237 0.0682 0.0651
Loa Loa (eye worm) TK/ROR protein kinase 0.0124 0.0121 0.0088
Brugia malayi Immunoglobulin I-set domain containing protein 0.0207 0.0535 0.0535
Schistosoma mansoni thyroid hormone receptor 0.0713 0.3035 0.3178
Treponema pallidum NADH oxidase 0.0099 0 0.5
Echinococcus multilocularis Immunoglobulin 0.0121 0.0108 0.0113
Schistosoma mansoni nephrin related 0.0116 0.0085 0.0089
Echinococcus multilocularis leucine rich repeat containing protein 4 0.0116 0.0085 0.0089
Schistosoma mansoni tyrosine kinase 0.024 0.0696 0.0728
Echinococcus multilocularis netrin receptor unc 5 0.0116 0.0085 0.0089
Echinococcus granulosus Immunoglobulin 0.0116 0.0085 0.0089
Echinococcus granulosus 3'partial|cell adhesion molecule:down regulated by 0.0116 0.0085 0.0089
Loa Loa (eye worm) glutathione reductase 0.0286 0.0922 0.0892
Loa Loa (eye worm) hypothetical protein 0.0121 0.0108 0.0074
Brugia malayi Immunoglobulin I-set domain containing protein 0.0116 0.0085 0.0085
Loa Loa (eye worm) LAD-2 short isoform 0.0116 0.0085 0.0052
Echinococcus multilocularis hemicentin 1 0.0207 0.0535 0.0561
Echinococcus granulosus microtubule associated protein 2 0.0737 0.315 0.3298
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0116 0.0085 0.0052
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.065 0.2724 0.2852
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0652 0.2731 0.8837
Loa Loa (eye worm) TK/KIN16 protein kinase 0.2062 0.9695 0.9694
Schistosoma mansoni nephrin 0.0212 0.0558 0.0584
Echinococcus multilocularis roundabout 2 0.0207 0.0535 0.0561
Echinococcus granulosus Immunoglobulin subtype 0.0116 0.0085 0.0089
Brugia malayi Immunoglobulin I-set domain containing protein 0.0207 0.0535 0.0535
Loa Loa (eye worm) hypothetical protein 0.0207 0.0535 0.0503
Loa Loa (eye worm) hypothetical protein 0.0121 0.0108 0.0074
Mycobacterium tuberculosis Probable reductase 0.0652 0.2731 0.8837
Echinococcus multilocularis pro neuregulin 2, membrane bound 0.0116 0.0085 0.0089
Schistosoma mansoni hypothetical protein 0.0116 0.0085 0.0089
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0153 0.0265 0.2398
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0652 0.2731 0.8837
Echinococcus granulosus tyrosine protein kinase transmembrane receptor 0.0124 0.0121 0.0127
Echinococcus multilocularis Immunoglobulin 0.0116 0.0085 0.0089
Entamoeba histolytica heat shock transcription factor, putative 0.0106 0.0034 0.5
Onchocerca volvulus Basement membrane proteoglycan homolog 0.0207 0.0535 0.0561
Brugia malayi Immunoglobulin I-set domain containing protein 0.0207 0.0535 0.0535
Brugia malayi hypothetical protein 0.0116 0.0085 0.0085
Brugia malayi Immunoglobulin I-set domain containing protein 0.0116 0.0085 0.0085
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0121 0.0108 0.0113
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0153 0.0265 0.2398
Loa Loa (eye worm) hypothetical protein 0.0207 0.0535 0.0503
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0237 0.0682 0.0714
Brugia malayi Immunoglobulin I-set domain containing protein 0.0121 0.0108 0.0108
Echinococcus multilocularis thyroid hormone receptor alpha 0.0713 0.3035 0.3178
Brugia malayi basement membrane proteoglycan precursor 0.0116 0.0085 0.0085
Echinococcus granulosus basement membrane specific heparan sulfate 0.0116 0.0085 0.0089
Brugia malayi Peroxidasin 0.0207 0.0535 0.0535
Echinococcus granulosus peroxidasin 0.0207 0.0535 0.0561
Echinococcus granulosus roundabout 2 0.0207 0.0535 0.0561
Schistosoma mansoni cell adhesion molecule 0.0207 0.0535 0.0561
Echinococcus multilocularis lachesin 0.0207 0.0535 0.0561
Loa Loa (eye worm) hypothetical protein 0.0207 0.0535 0.0503
Schistosoma mansoni titin 0.0207 0.0535 0.0561
Loa Loa (eye worm) hypothetical protein 0.0328 0.1132 0.1102
Mycobacterium ulcerans hypothetical protein 0.017 0.035 1
Brugia malayi basement membrane proteoglycan 0.0116 0.0085 0.0085
Loa Loa (eye worm) hypothetical protein 0.0121 0.0108 0.0074
Schistosoma mansoni nephrin 0.0207 0.0535 0.0561
Plasmodium falciparum thioredoxin reductase 0.0286 0.0922 1
Schistosoma mansoni netrin receptor unc5 0.0116 0.0085 0.0089
Schistosoma mansoni hypothetical protein 0.0116 0.0085 0.0089
Onchocerca volvulus 0.1792 0.8363 0.9317
Mycobacterium tuberculosis Probable oxidoreductase 0.0725 0.309 1
Schistosoma mansoni septate junction protein 0.0207 0.0535 0.0561
Schistosoma mansoni cell adhesion molecule 0.0116 0.0085 0.0089
Echinococcus granulosus netrin receptor unc 5 0.0116 0.0085 0.0089
Echinococcus granulosus fibroblast growth factor receptor 4 0.2032 0.955 1
Echinococcus multilocularis cell adhesion molecule:down regulated by 0.0116 0.0085 0.0089
Loa Loa (eye worm) immunoglobulin domain-containing protein 0.0116 0.0085 0.0052
Schistosoma mansoni cell adhesion molecule 0.0207 0.0535 0.0561
Schistosoma mansoni neurotracting/lsamp/neurotrimin/obcam related cell adhesion molecule 0.0116 0.0085 0.0089
Echinococcus multilocularis microtubule associated protein 2 0.0737 0.315 0.3298
Brugia malayi glutathione reductase 0.0286 0.0922 0.0922
Loa Loa (eye worm) hypothetical protein 0.0207 0.0535 0.0503
Trichomonas vaginalis glutathione reductase, putative 0.0099 0 0.5
Trichomonas vaginalis mercuric reductase, putative 0.0099 0 0.5
Echinococcus multilocularis neurotracting:lsamp:neurotrimin:obcam 0.0207 0.0535 0.0561
Plasmodium vivax thioredoxin reductase, putative 0.0286 0.0922 1
Entamoeba histolytica heat shock transcription factor, putative 0.0106 0.0034 0.5
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0207 0.0535 0.0561
Brugia malayi Immunoglobulin domain containing protein 0.0116 0.0085 0.0085
Echinococcus granulosus defective proboscis extension response 0.0121 0.0108 0.0113
Onchocerca volvulus Huntingtin homolog 0.0131 0.0157 0.0138
Schistosoma mansoni hypothetical protein 0.0116 0.0085 0.0089
Echinococcus granulosus contactin 0.0207 0.0535 0.0561
Echinococcus granulosus roundabout 2 0.0328 0.1132 0.1186
Echinococcus multilocularis neuroglian 0.0212 0.0558 0.0584
Brugia malayi Immunoglobulin domain containing protein 0.0116 0.0085 0.0085
Brugia malayi Fibronectin type III domain containing protein 0.0121 0.0108 0.0108
Schistosoma mansoni cell adhesion molecule 0.0207 0.0535 0.0561
Brugia malayi MH2 domain containing protein 0.0383 0.1405 0.1405
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0099 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0116 0.0085 0.0052
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.2032 0.955 1
Schistosoma mansoni hypothetical protein 0.0116 0.0085 0.0089
Schistosoma mansoni peroxidasin 0.0116 0.0085 0.0089
Echinococcus multilocularis tyrosine protein kinase transmembrane receptor 0.0124 0.0121 0.0127
Schistosoma mansoni low-density lipoprotein receptor (ldl) 0.0116 0.0085 0.0089
Echinococcus granulosus lachesin 0.0207 0.0535 0.0561
Loa Loa (eye worm) hypothetical protein 0.0121 0.0108 0.0074
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0207 0.0535 0.0561
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0286 0.0922 0.2985
Brugia malayi Immunoglobulin I-set domain containing protein 0.0207 0.0535 0.0535
Loa Loa (eye worm) hypothetical protein 0.0131 0.0157 0.0124
Schistosoma mansoni neurotracting/lsamp/neurotrimin/obcam related cell adhesion molecule 0.0207 0.0535 0.0561
Echinococcus granulosus muscleblind protein 0.0159 0.0299 0.0313
Schistosoma mansoni hypothetical protein 0.0181 0.0404 0.0423
Brugia malayi Immunoglobulin I-set domain containing protein 0.0116 0.0085 0.0085
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0322 0.1103 1
Toxoplasma gondii thioredoxin reductase 0.0286 0.0922 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0116 0.0085 0.0085
Schistosoma mansoni hypothetical protein 0.0116 0.0085 0.0089
Loa Loa (eye worm) hypothetical protein 0.0116 0.0085 0.0052
Loa Loa (eye worm) hypothetical protein 0.0116 0.0085 0.0052
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0207 0.0535 0.0561
Brugia malayi Immunoglobulin I-set domain containing protein 0.0207 0.0535 0.0535
Schistosoma mansoni thyroid hormone receptor 0.0713 0.3035 0.3178
Trypanosoma cruzi trypanothione reductase, putative 0.0286 0.0922 0.8359
Schistosoma mansoni basigin related 0.0116 0.0085 0.0089
Echinococcus granulosus hemicentin 1 0.0207 0.0535 0.0561
Echinococcus granulosus tyrosine protein kinase otk 0.0207 0.0535 0.0561
Onchocerca volvulus Huntingtin homolog 0.0131 0.0157 0.0138
Schistosoma mansoni basigin related 0.0116 0.0085 0.0089
Schistosoma mansoni netrin receptor unc5 0.0116 0.0085 0.0089
Echinococcus multilocularis roundabout 2 0.0328 0.1132 0.1186
Schistosoma mansoni hypothetical protein 0.0116 0.0085 0.0089
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0121 0.0108 0.0113
Echinococcus granulosus roundabout 2 0.0207 0.0535 0.0561
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0725 0.309 1
Schistosoma mansoni hypothetical protein 0.0181 0.0404 0.0423
Brugia malayi Immunoglobulin I-set domain containing protein 0.0116 0.0085 0.0085
Loa Loa (eye worm) hypothetical protein 0.0207 0.0535 0.0503
Schistosoma mansoni cell adhesion molecule 0.0116 0.0085 0.0089
Schistosoma mansoni hypothetical protein 0.065 0.2724 0.2852
Loa Loa (eye worm) transcription factor SMAD2 0.0383 0.1405 0.1376
Echinococcus multilocularis thioredoxin glutathione reductase 0.0286 0.0925 0.0969
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0322 0.1103 1
Brugia malayi Muscleblind-like protein 0.0159 0.0299 0.0299
Brugia malayi Immunoglobulin I-set domain containing protein 0.0207 0.0535 0.0535
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.2032 0.955 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0652 0.2731 0.8837
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0207 0.0535 0.0561
Echinococcus multilocularis hemicentin 1 0.0207 0.0535 0.0561
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0207 0.0535 0.0503
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0207 0.0535 0.0503
Brugia malayi hypothetical protein 0.0121 0.0108 0.0108
Echinococcus multilocularis fibroblast growth factor receptor 4 0.2032 0.955 1
Schistosoma mansoni vesicular amine transporter 0.0121 0.0108 0.0113
Echinococcus granulosus Immunoglobulin 0.0121 0.0108 0.0113
Schistosoma mansoni neurotracting/lsamp/neurotrimin/obcam related cell adhesion molecule 0.0116 0.0085 0.0089
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0099 0 0.5
Echinococcus multilocularis Immunoglobulin subtype 0.0116 0.0085 0.0089
Echinococcus multilocularis Immunoglobulin 0.0116 0.0085 0.0089
Schistosoma mansoni tyrosine kinase 0.2032 0.955 1
Schistosoma mansoni septate junction protein 0.0207 0.0535 0.0561
Brugia malayi Heparan sulfate 0.0116 0.0085 0.0085
Leishmania major mitochondrial DNA polymerase beta 0.0322 0.1103 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0652 0.2731 0.8837
Mycobacterium tuberculosis Conserved hypothetical protein 0.017 0.035 0.1132
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0207 0.0535 0.0503
Schistosoma mansoni low-density lipoprotein receptor (ldl) 0.0116 0.0085 0.0089
Loa Loa (eye worm) MH2 domain-containing protein 0.0383 0.1405 0.1376
Loa Loa (eye worm) hypothetical protein 0.0328 0.1132 0.1102
Echinococcus multilocularis Immunoglobulin 0.0121 0.0108 0.0113
Schistosoma mansoni septate junction protein 0.0116 0.0085 0.0089
Schistosoma mansoni microtubule-associated protein tau 0.0737 0.315 0.3298
Brugia malayi Immunoglobulin I-set domain containing protein 0.0207 0.0535 0.0535
Echinococcus multilocularis muscleblind protein 0.0159 0.0299 0.0313
Echinococcus multilocularis Down syndrome cell adhesion molecule 0.0116 0.0085 0.0089
Entamoeba histolytica heat shock transcription factor, putative 0.0106 0.0034 0.5
Echinococcus multilocularis roundabout 2 0.0207 0.0535 0.0561
Schistosoma mansoni cell adhesion molecule 0.0237 0.0682 0.0714
Loa Loa (eye worm) hypothetical protein 0.0121 0.0108 0.0074
Echinococcus granulosus thioredoxin glutathione reductase 0.0286 0.0925 0.0969
Plasmodium vivax glutathione reductase, putative 0.0286 0.0922 1
Echinococcus granulosus Down syndrome cell adhesion molecule 0.0116 0.0085 0.0089
Loa Loa (eye worm) hypothetical protein 0.0207 0.0535 0.0503
Schistosoma mansoni basigin related 0.0116 0.0085 0.0089
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0153 0.0265 0.2398
Loa Loa (eye worm) hypothetical protein 0.0207 0.0535 0.0503
Trypanosoma brucei trypanothione reductase 0.0286 0.0922 0.8359
Echinococcus multilocularis geminin 0.0181 0.0404 0.0423
Brugia malayi Thioredoxin reductase 0.0286 0.0922 0.0922
Brugia malayi HSF-type DNA-binding domain containing protein 0.0106 0.0034 0.0034
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.065 0.2724 0.2852
Brugia malayi Immunoglobulin I-set domain containing protein 0.0207 0.0535 0.0535
Echinococcus granulosus geminin 0.0181 0.0404 0.0423
Echinococcus granulosus neuroglian 0.0207 0.0535 0.0561
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0121 0.0108 0.0113
Schistosoma mansoni neuroglian 0.0207 0.0535 0.0561
Echinococcus multilocularis peroxidasin 0.0207 0.0535 0.0561
Echinococcus multilocularis low density lipoprotein receptor (ldl) 0.0116 0.0085 0.0089
Mycobacterium tuberculosis Probable dehydrogenase 0.0652 0.2731 0.8837
Loa Loa (eye worm) hypothetical protein 0.0207 0.0535 0.0503
Echinococcus granulosus neuroglian 0.0212 0.0558 0.0584
Plasmodium falciparum glutathione reductase 0.0286 0.0922 1
Brugia malayi Immunoglobulin domain containing protein 0.0116 0.0085 0.0085
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0207 0.0535 0.0561
Loa Loa (eye worm) hypothetical protein 0.0121 0.0108 0.0074
Schistosoma mansoni roundabout 0.0207 0.0535 0.0561
Loa Loa (eye worm) thioredoxin reductase 0.0286 0.0922 0.0892
Echinococcus granulosus pro neuregulin 2 membrane bound 0.0116 0.0085 0.0089
Loa Loa (eye worm) hypothetical protein 0.0116 0.0085 0.0052
Brugia malayi hypothetical protein 0.0131 0.0157 0.0157
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0725 0.309 1

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.

External resources for this compound

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.