Detailed information for compound 105765

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 259.327 | Formula: C13H13N3OS
  • H donors: 0 H acceptors: 1 LogP: 2.95 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O1CCN(CC1)c1nc2ccsc2n2c1ccc2
  • InChi: 1S/C13H13N3OS/c1-2-11-12(15-5-7-17-8-6-15)14-10-3-9-18-13(10)16(11)4-1/h1-4,9H,5-8H2
  • InChiKey: MQRSAESBFCOHPH-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
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-alanine ligase 0.1018 0.9553 0.9553
Treponema pallidum UDP-N-acetylenolpyruvoylglucosamine reductase 0.1062 1 1
Treponema pallidum UDP-N-acetylmuramate--L-alanine ligase 0.1018 0.9553 0.9465
Mycobacterium ulcerans UDP-N-acetylenolpyruvoylglucosamine reductase 0.1062 1 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase 0.0474 0.4009 0.4009
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0161 0.0824 0.0824
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.033 0.2542 0.5
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.008 0 0.5
Mycobacterium tuberculosis Probable UDP-N-acetylmuramate-alanine ligase MurC 0.0544 0.4727 0.4727
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase 0.1018 0.9553 0.9553
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE) 0.0474 0.4009 0.2829
Giardia lamblia Fructose-bisphosphate aldolase 0.033 0.2542 0.5
Leishmania major folylpolyglutamate synthetase 0.008 0 0.5
Echinococcus granulosus microtubule associated protein 2 0.0779 0.7115 1
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.008 0 0.5
Mycobacterium ulcerans UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase 0.0242 0.1646 0.1646
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0474 0.4009 0.4009
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.008 0 0.5
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0242 0.1646 0.1646
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylenolpyruvoylglucosamine reductase 0.1062 1 1
Mycobacterium tuberculosis Probable UDP-N-acetylenolpyruvoylglucosamine reductase MurB (UDP-N-acetylmuramate dehydrogenase) 0.1062 1 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl tripeptide synthase 0.0242 0.1646 0.1646
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.0242 0.1646 0.1646
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.033 0.2542 1
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF) 0.0474 0.4009 0.2829
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase 0.0474 0.4009 0.4009
Trypanosoma cruzi folylpolyglutamate synthetase 0.008 0 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.033 0.2542 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0161 0.0824 0.0824
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.033 0.2542 1
Mycobacterium leprae PROBABLE UDP-N-ACETYLENOLPYRUVOYLGLUCOSAMINE REDUCTASE MURB (UDP-N-ACETYLMURAMATE DEHYDROGENASE) 0.1062 1 1
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0242 0.1646 0.1646
Treponema pallidum fructose-bisphosphate aldolase 0.033 0.2542 0.1073
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.008 0 0.5
Chlamydia trachomatis UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminoligase 0.0474 0.4009 0.2829
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0161 0.0824 0.0824
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0474 0.4009 0.4009
Echinococcus multilocularis microtubule associated protein 2 0.0779 0.7115 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.033 0.2542 0.5
Trypanosoma brucei folylpolyglutamate synthase, putative 0.008 0 0.5
Mycobacterium leprae Probable UDP-N-acetylmuramate-alanine ligase MurC 0.0544 0.4727 0.4727
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.033 0.2542 1
Onchocerca volvulus Putative folylpolyglutamate synthase 0.008 0 0.5
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0474 0.4009 0.4009
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.033 0.2542 1
Loa Loa (eye worm) FolC protein 0.008 0 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.033 0.2542 1
Chlamydia trachomatis bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase 0.1018 0.9553 0.9465
Brugia malayi FolC bifunctional protein 0.008 0 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.033 0.2542 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.033 0.2542 1
Schistosoma mansoni microtubule-associated protein tau 0.0779 0.7115 1

Activities

Activity type Activity value Assay description Source Reference
-Log IC50 (binding) < 4 Binding affinity for 5-hydroxytryptamine 1B receptor ChEMBL. 8642566
-Log IC50 (binding) = 4.03 Binding affinity for 5-hydroxytryptamine 1D receptor ChEMBL. 8642566
-Log IC50 (binding) = 4.38 Binding affinity towards 5-hydroxytryptamine 2C receptor ChEMBL. 8642566
-Log IC50 (binding) = 4.4 Binding affinity towards 5-hydroxytryptamine 2A receptor ChEMBL. 8642566
-Log IC50 (binding) = 4.49 Binding affinity for 5-hydroxytryptamine 1A receptor ChEMBL. 8642566
-Log IC50 (binding) = 4.68 Binding affinity towards 5-hydroxytryptamine 3 receptor ChEMBL. 8642566
IC50 (binding) > 4 Binding affinity for 5-hydroxytryptamine 1B receptor ChEMBL. 8642566
IC50 (binding) = 4.03 Binding affinity for 5-hydroxytryptamine 1D receptor ChEMBL. 8642566
IC50 (binding) = 4.38 Binding affinity towards 5-hydroxytryptamine 2C receptor ChEMBL. 8642566
IC50 (binding) = 4.4 Binding affinity towards 5-hydroxytryptamine 2A receptor ChEMBL. 8642566
IC50 (binding) = 4.49 Binding affinity for 5-hydroxytryptamine 1A receptor ChEMBL. 8642566
IC50 (binding) = 4.68 Binding affinity towards 5-hydroxytryptamine 3 receptor ChEMBL. 8642566

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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