Detailed information for compound 1799884

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 316.421 | Formula: C16H20N4OS
  • H donors: 0 H acceptors: 2 LogP: 3.89 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCc1nnc2n1N=C(c1ccccc1)C(S2)OC(C)C
  • InChi: 1S/C16H20N4OS/c1-4-8-13-17-18-16-20(13)19-14(12-9-6-5-7-10-12)15(22-16)21-11(2)3/h5-7,9-11,15H,4,8H2,1-3H3
  • InChiKey: IBWUUBFOMVDDBM-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
Mycobacterium leprae Probable two component sensor kinase MprB 0.0198 0 0.5
Mycobacterium leprae PUTATIVE TWO COMPONENT SENSOR HISTIDINE KINASE SENX3 0.0198 0 0.5
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.3566 1 1
Trichomonas vaginalis endoplasmin, putative 0.0198 0 0.5
Plasmodium falciparum DNA gyrase subunit B 0.0198 0 0.5
Mycobacterium ulcerans DNA gyrase subunit B 0.0198 0 0.5
Plasmodium vivax heat shock protein 86, putative 0.0198 0 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.3367 0.9411 0.9411
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0198 0 0.5
Mycobacterium tuberculosis Two component sensory transduction histidine kinase MtrB 0.0198 0 0.5
Mycobacterium ulcerans two component system response phosphate sensor kinase, PhoR 0.0198 0 0.5
Plasmodium vivax DNA gyrase subunit B, putative 0.0198 0 0.5
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0198 0 0.5
Plasmodium vivax DNA topoisomerase II, putative 0.0198 0 0.5
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.3566 1 1
Mycobacterium tuberculosis Conserved protein 0.0198 0 0.5
Chlamydia trachomatis DNA gyrase subunit B 0.0198 0 0.5
Trichomonas vaginalis heat shock protein, putative 0.0198 0 0.5
Trichomonas vaginalis sensor histidine kinase, putative 0.0198 0 0.5
Mycobacterium tuberculosis Two component sensor histidine kinase TrcS 0.0198 0 0.5
Trichomonas vaginalis heat shock protein, putative 0.0198 0 0.5
Mycobacterium ulcerans two component sensor histidine kinase TrcS 0.0198 0 0.5
Mycobacterium tuberculosis Possible two component sensor kinase 0.0198 0 0.5
Mycobacterium ulcerans two component regulator - sensor kinase 0.0198 0 0.5
Mycobacterium tuberculosis Probable sensor protein KdpD 0.0198 0 0.5
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0198 0 0.5
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0198 0 0.5
Leishmania major developmentally regulated phosphoprotein-like protein 0.3566 1 1
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.1247 0.3113 0.3113
Loa Loa (eye worm) hypothetical protein 0.3566 1 1
Trichomonas vaginalis receptor histidine kinase, putative 0.0198 0 0.5
Treponema pallidum chemotaxis histidine kinase (cheA) 0.0198 0 0.5
Mycobacterium tuberculosis Two component sensor kinase [second part] 0.0198 0 0.5
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.0198 0 0.5
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0198 0 0.5
Plasmodium falciparum heat shock protein 90 0.0198 0 0.5
Mycobacterium ulcerans two component sensor kinase MprB 0.0198 0 0.5
Giardia lamblia Heat shock protein HSP 90-alpha 0.0198 0 0.5
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.1247 0.3113 0.8409
Mycobacterium ulcerans two component sensor histidine kinase PrrB 0.0198 0 0.5
Mycobacterium tuberculosis Possible two component system response sensor kinase membrane associated PhoR 0.0198 0 0.5
Mycobacterium leprae TWO COMPONENT SENSOR HISTIDINE KINASE PRRB 0.0198 0 0.5
Plasmodium vivax endoplasmin, putative 0.0198 0 0.5
Mycobacterium leprae Probable two-component sensor kinase 0.0198 0 0.5
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.1247 0.3113 0.3113
Giardia lamblia Pms1-like protein 0.0198 0 0.5
Wolbachia endosymbiont of Brugia malayi membrane associated signal transduction histidine kinase 0.0198 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0198 0 0.5
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.0198 0 0.5
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0198 0 0.5
Mycobacterium ulcerans putative regultory protein 0.0198 0 0.5
Plasmodium falciparum DNA topoisomerase VI, b subunit, putative 0.0198 0 0.5
Mycobacterium tuberculosis Two component sensor histidine kinase PrrB 0.0198 0 0.5
Mycobacterium tuberculosis Probable two component sensor kinase 0.0198 0 0.5
Trypanosoma brucei developmentally regulated phosphoprotein 0.3566 1 1
Plasmodium falciparum endoplasmin, putative 0.0198 0 0.5
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.3566 1 1
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.1247 0.3113 0.3113
Mycobacterium tuberculosis Two component sensor kinase MprB 0.0198 0 0.5
Trichomonas vaginalis receptor histidine kinase, putative 0.0198 0 0.5
Entamoeba histolytica DNA topoisomerase II, putative 0.0198 0 0.5
Mycobacterium ulcerans two component sensory transduction histidine kinase MtrB 0.0198 0 0.5
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.3566 1 1
Mycobacterium tuberculosis Possible two component sensor kinase TcrY 0.0198 0 0.5
Trichomonas vaginalis mismatch repair protein Mlh1C (mutL homolog) 0.0198 0 0.5
Entamoeba histolytica heat shock protein 90, putative 0.0198 0 0.5
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0198 0 0.5
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0198 0 0.5
Trichomonas vaginalis sensory transduction histidine kinase, putative 0.0198 0 0.5
Mycobacterium ulcerans sensor kinase from two component regulatory system 0.0198 0 0.5
Entamoeba histolytica heat shock protein 90, putative 0.0198 0 0.5
Mycobacterium ulcerans two component sensor histidine kinase SenX3 0.0198 0 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.3367 0.9411 0.9411
Wolbachia endosymbiont of Brugia malayi signal transduction histidine kinase and receiver 0.0198 0 0.5
Chlamydia trachomatis DNA gyrase subunit B 0.0198 0 0.5
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0198 0 0.5
Plasmodium falciparum DNA topoisomerase 2 0.0198 0 0.5
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.0198 0 0.5
Mycobacterium ulcerans two component system membrane associated sensor kinase 0.0198 0 0.5
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.1445 0.3702 1
Trichomonas vaginalis two component sensor and regulator histidine kinase bacteria, putative 0.0198 0 0.5
Trichomonas vaginalis DNA topoisomerase II, putative 0.0198 0 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.3566 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antimicrobial activity against Escherichia coli MTCC 1652 at 2 mg/ml after 24 hr by agar well diffusion method ChEMBL. No reference
DIZ (functional) Antimicrobial activity against Saccharomyces cerevisiae MTCC 170 at 2 mg/ml after 24 hr by agar well diffusion method ChEMBL. No reference
DIZ (functional) Antimicrobial activity against Candida albicans MTCC 227 at 2 mg/ml by agar well diffusion method ChEMBL. No reference
MIC (functional) Antimicrobial activity against Saccharomyces cerevisiae MTCC 170 after 24 hr by two-fold serial dilution method ChEMBL. No reference
MIC (functional) Antimicrobial activity against Candida albicans MTCC 227 at 2 mg/ml by two-fold serial dilution method ChEMBL. No reference

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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