Detailed information for compound 1799821

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 439.076 | Formula: C27H33ClNS+
  • H donors: 0 H acceptors: 0 LogP: 9.42 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccccc1CSc1c[n+](CCCCCC2CCCCC2)c2c(c1)cccc2
  • InChi: 1S/C27H33ClNS/c28-26-16-8-6-15-24(26)21-30-25-19-23-14-7-9-17-27(23)29(20-25)18-10-2-5-13-22-11-3-1-4-12-22/h6-9,14-17,19-20,22H,1-5,10-13,18,21H2/q+1
  • InChiKey: PMRFAMJBMCIPDX-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
Loa Loa (eye worm) hypothetical protein 0.004 0.0056 0.0085
Plasmodium falciparum DNA topoisomerase VI, b subunit, putative 0.0035 0 0.5
Mycobacterium tuberculosis Conserved protein 0.004 0.0056 0.0228
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0035 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0177 0.0267
Schistosoma mansoni tar DNA-binding protein 0.0055 0.0212 0.0321
Loa Loa (eye worm) hypothetical protein 0.004 0.0056 0.0085
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0258 0.2447 1
Brugia malayi RNA binding protein 0.0055 0.0212 0.0321
Giardia lamblia Pms1-like protein 0.0035 0 0.5
Chlamydia trachomatis DNA gyrase subunit B 0.0035 0 0.5
Mycobacterium ulcerans beta-lactamase 0.004 0.0056 1
Schistosoma mansoni pyruvate dehydrogenase 0.0601 0.6221 0.9411
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0056 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0056 0.0085
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.0056 0.0085
Mycobacterium tuberculosis Probable lipase LipE 0.004 0.0056 0.0228
Leishmania major hypothetical protein, conserved 0.004 0.0056 0.0085
Onchocerca volvulus 0.004 0.0056 1
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0636 0.6611 1
Plasmodium falciparum DNA gyrase subunit B 0.0035 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0055 0.0212 0.0321
Mycobacterium ulcerans lipase LipD 0.004 0.0056 1
Schistosoma mansoni pyruvate dehydrogenase 0.0636 0.6611 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0636 0.6611 0.6611
Echinococcus multilocularis tar DNA binding protein 0.0055 0.0212 0.0212
Wolbachia endosymbiont of Brugia malayi membrane associated signal transduction histidine kinase 0.0035 0 0.5
Plasmodium falciparum endoplasmin, putative 0.0035 0 0.5
Leishmania major developmentally regulated phosphoprotein-like protein 0.0636 0.6611 1
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.0222 0.2058 0.3113
Onchocerca volvulus 0.004 0.0056 1
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0056 1
Schistosoma mansoni tar DNA-binding protein 0.0055 0.0212 0.0321
Schistosoma mansoni pyruvate dehydrogenase 0.0601 0.6221 0.9411
Loa Loa (eye worm) hypothetical protein 0.004 0.0056 0.0085
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.0056 0.0056
Brugia malayi beta-lactamase family protein 0.004 0.0056 0.0085
Loa Loa (eye worm) hypothetical protein 0.0636 0.6611 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0056 0.0085
Loa Loa (eye worm) RNA binding protein 0.0055 0.0212 0.0321
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0259 0.2457 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0056 0.0085
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0056 0.0085
Schistosoma mansoni tar DNA-binding protein 0.0055 0.0212 0.0321
Plasmodium vivax hypothetical protein, conserved 0.004 0.0056 1
Mycobacterium ulcerans esterase/lipase LipP 0.004 0.0056 1
Brugia malayi beta-lactamase family protein 0.004 0.0056 0.0085
Loa Loa (eye worm) beta-lactamase 0.004 0.0056 0.0085
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0636 0.6611 0.6611
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.0222 0.2058 0.8409
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0636 0.6611 1
Mycobacterium tuberculosis Probable hydrolase 0.004 0.0056 0.0228
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.0056 0.0085
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0035 0 0.5
Onchocerca volvulus 0.004 0.0056 1
Brugia malayi TAR-binding protein 0.0055 0.0212 0.0321
Brugia malayi RNA recognition motif domain containing protein 0.0055 0.0212 0.0321
Plasmodium falciparum heat shock protein 90 0.0035 0 0.5
Mycobacterium tuberculosis Probable lipase LipD 0.004 0.0056 0.0228
Mycobacterium tuberculosis Conserved protein 0.004 0.0056 0.0228
Loa Loa (eye worm) TAR-binding protein 0.0055 0.0212 0.0321
Chlamydia trachomatis DNA gyrase subunit B 0.0035 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.004 0.0056 1
Brugia malayi kinase, mitochondrial precursor 0.0636 0.6611 1
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.0222 0.2058 0.3113
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0056 1
Treponema pallidum chemotaxis histidine kinase (cheA) 0.0035 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0177 0.0267
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0055 0.0212 0.0321
Entamoeba histolytica DNA topoisomerase II, putative 0.0035 0 0.5
Mycobacterium tuberculosis Probable esterase LipL 0.004 0.0056 0.0228
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0035 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0177 0.0177
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0056 0.0085
Echinococcus granulosus tar DNA binding protein 0.0055 0.0212 0.0321
Trypanosoma brucei developmentally regulated phosphoprotein 0.0636 0.6611 1
Trypanosoma brucei hypothetical protein, conserved 0.004 0.0056 0.0085
Plasmodium falciparum DNA topoisomerase 2 0.0035 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0056 0.0085
Loa Loa (eye worm) hypothetical protein 0.004 0.0056 0.0085
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.004 0.0056 0.0228
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0056 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0177 0.0177
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0177 0.0267
Brugia malayi beta-lactamase 0.004 0.0056 0.0085
Trichomonas vaginalis esterase, putative 0.004 0.0056 1
Toxoplasma gondii ABC1 family protein 0.004 0.0056 0.0229
Mycobacterium tuberculosis Probable conserved lipoprotein 0.004 0.0056 0.0228
Mycobacterium ulcerans hypothetical protein 0.004 0.0056 1
Wolbachia endosymbiont of Brugia malayi signal transduction histidine kinase and receiver 0.0035 0 0.5
Entamoeba histolytica heat shock protein 90, putative 0.0035 0 0.5
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.004 0.0056 0.0228
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.0222 0.2058 0.3113
Schistosoma mansoni tar DNA-binding protein 0.0055 0.0212 0.0321
Entamoeba histolytica heat shock protein 90, putative 0.0035 0 0.5
Giardia lamblia Heat shock protein HSP 90-alpha 0.0035 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0056 1
Mycobacterium leprae Probable lipase LipE 0.004 0.0056 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0177 0.0267
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0.0056 1
Mycobacterium tuberculosis Conserved protein 0.004 0.0056 0.0228
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.0056 0.0085
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0177 0.0267
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0177 0.0267
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0177 0.0267

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.

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