Detailed information for compound 176094

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 517.146 | Formula: C27H33ClN2O2S2
  • H donors: 1 H acceptors: 3 LogP: 9.51 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCCCc1sc(nc1c1ccccc1)NS(=O)(=O)/C=C/c1ccccc1Cl
  • InChi: 1S/C27H33ClN2O2S2/c1-2-3-4-5-6-7-8-12-19-25-26(23-16-10-9-11-17-23)29-27(33-25)30-34(31,32)21-20-22-15-13-14-18-24(22)28/h9-11,13-18,20-21H,2-8,12,19H2,1H3,(H,29,30)/b21-20+
  • InChiKey: SPJVCIYOGFFIET-QZQOTICOSA-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
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0154 0.0665 0.0652
Brugia malayi prolyl oligopeptidase family protein 0.0154 0.0665 0.0665
Brugia malayi jmjC domain containing protein 0.0079 0.0273 0.0273
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0241 0.1122 1
Trypanosoma cruzi hypothetical protein, conserved 0.0175 0.0779 0.2382
Schistosoma mansoni serine/threonine protein kinase 0.0074 0.0247 0.0233
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0241 0.1122 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.194 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0029 0.0014 0.0014
Echinococcus multilocularis acylamino acid releasing enzyme 0.0154 0.0665 0.0652
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0154 0.0665 0.0652
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0074 0.0247 0.0754
Loa Loa (eye worm) hypothetical protein 0.0154 0.0665 0.0665
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.194 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0175 0.0779 0.2382
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0074 0.0247 0.0247
Leishmania major oligopeptidase b 0.0154 0.0665 0.2035
Trypanosoma cruzi hypothetical protein, conserved 0.0175 0.0779 0.2382
Loa Loa (eye worm) jmjC domain-containing protein 0.005 0.0121 0.0121
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0652 0.327 0.3261
Brugia malayi prolyl oligopeptidase family protein 0.0652 0.327 0.327
Loa Loa (eye worm) hypothetical protein 0.0041 0.0077 0.0077
Entamoeba histolytica prolyl oligopeptidase family protein 0.0154 0.0665 0.4786
Brugia malayi hypothetical protein 0.0499 0.2467 0.2467
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0241 0.1122 1
Loa Loa (eye worm) prolyl oligopeptidase 0.194 1 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0154 0.0665 0.0652
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0652 0.327 1
Trypanosoma cruzi oligopeptidase b 0.0154 0.0665 0.2035
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.194 1 1
Plasmodium falciparum peptidase, putative 0.0154 0.0665 0.5
Loa Loa (eye worm) hypothetical protein 0.0116 0.0467 0.0467
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0241 0.1122 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0154 0.0665 0.4786
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0154 0.0665 0.0652
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0154 0.0665 0.4786
Brugia malayi Cytochrome P450 family protein 0.0056 0.0153 0.0153
Entamoeba histolytica hypothetical protein, conserved 0.0154 0.0665 0.4786
Loa Loa (eye worm) hypothetical protein 0.0499 0.2467 0.2467
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0652 0.327 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0056 0.0153 0.0153
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0241 0.1122 1
Brugia malayi Protein kinase domain containing protein 0.0074 0.0247 0.0247
Loa Loa (eye worm) prolyl oligopeptidase 0.0154 0.0665 0.0665
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0241 0.1122 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0652 0.327 0.3261
Echinococcus granulosus jumonji domain containing protein 0.0033 0.0037 0.0023
Schistosoma mansoni hypothetical protein 0.0298 0.1421 0.1409
Trypanosoma brucei prolyl endopeptidase 0.0154 0.0665 0.2035
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0074 0.0247 0.0754
Echinococcus granulosus geminin 0.0298 0.1421 0.1409
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0074 0.0247 0.0754
Mycobacterium tuberculosis Probable peptidase 0.0154 0.0665 1
Echinococcus granulosus acylamino acid releasing enzyme 0.0154 0.0665 0.0652
Trypanosoma brucei prolyl oligopeptidase, putative 0.0154 0.0665 0.2035
Entamoeba histolytica prolyl oligopeptidase family protein 0.0154 0.0665 0.4786
Brugia malayi prolyl oligopeptidase family protein 0.0154 0.0665 0.0665
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.194 1 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0154 0.0665 0.4786
Onchocerca volvulus Prolyl endopeptidase homolog 0.0154 0.0665 0.0208
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0079 0.0273 0.026
Trypanosoma brucei Alpha/beta hydrolase domain-containing protein 0.0154 0.0665 0.2035
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0154 0.0665 1
Treponema pallidum fructose-bisphosphate aldolase 0.0241 0.1122 0.5
Schistosoma mansoni hypothetical protein 0.0298 0.1421 0.1409
Giardia lamblia Fructose-bisphosphate aldolase 0.0241 0.1122 1
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0154 0.0665 1
Loa Loa (eye worm) hypothetical protein 0.0154 0.0665 0.0665
Trypanosoma cruzi hypothetical protein, conserved 0.0154 0.0665 0.2035
Brugia malayi jmjC domain containing protein 0.0029 0.0014 0.0014
Echinococcus granulosus Dipeptidyl peptidase 9 0.0652 0.327 0.3261
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0241 0.1122 1
Brugia malayi prolyl oligopeptidase family protein 0.0154 0.0665 0.0665
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0154 0.0665 1
Echinococcus multilocularis geminin 0.0298 0.1421 0.1409
Echinococcus granulosus prolyl endopeptidase 0.0154 0.0665 0.0652
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0652 0.327 1
Trypanosoma cruzi oligopeptidase b 0.0154 0.0665 0.2035
Trypanosoma cruzi prolyl endopeptidase 0.0154 0.0665 0.2035
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0154 0.0665 0.2035
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0074 0.0247 0.0754
Echinococcus multilocularis prolyl endopeptidase 0.0154 0.0665 0.0652
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0154 0.0665 0.2035
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0652 0.327 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0079 0.0273 0.026
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0118 0.0477 0.7173
Echinococcus multilocularis jumonji domain containing protein 0.0033 0.0037 0.0023
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0652 0.327 1
Echinococcus multilocularis dual specificity 0.0074 0.0247 0.0233
Echinococcus granulosus dual specificity 0.0074 0.0247 0.0233
Trypanosoma cruzi hypothetical protein, conserved 0.0154 0.0665 0.2035
Leishmania major hypothetical protein, conserved 0.0175 0.0779 0.2382
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0154 0.0665 0.2035
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0241 0.1122 1
Plasmodium vivax hypothetical protein, conserved 0.0154 0.0665 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0241 0.1122 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0652 0.327 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0245 0.0245
Schistosoma mansoni jumonji domain containing protein 0.0063 0.0189 0.0175
Loa Loa (eye worm) hypothetical protein 0.0154 0.0665 0.0665
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0154 0.0665 0.2035
Loa Loa (eye worm) hypothetical protein 0.0073 0.0245 0.0245
Trypanosoma brucei oligopeptidase b 0.0154 0.0665 0.2035
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0154 0.0665 0.2035
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0241 0.1122 1
Brugia malayi hypothetical protein 0.0116 0.0467 0.0467

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 uM In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme ChEMBL. 11212099
IC50 (binding) > 100 uM In vitro inhibitory activity against human recombinant VHR phosphatase enzyme ChEMBL. 11212099
IC50 (binding) > 100 uM In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme ChEMBL. 11212099
IC50 (binding) > 100 uM In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme ChEMBL. 11212099
IC50 (binding) > 100 uM In vitro inhibitory activity against human recombinant VHR phosphatase enzyme ChEMBL. 11212099
IC50 (binding) > 100 uM In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme ChEMBL. 11212099

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

1 literature reference was collected for this gene.

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