Detailed information for compound 130955

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 571.688 | Formula: C28H37N5O6S
  • H donors: 6 H acceptors: 6 LogP: 0.37 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 3
  • SMILES: Oc1ccc(cc1)CC(C(=O)NC/C(=N/CC(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc1ccccc1)/S)N
  • InChi: 1S/C28H37N5O6S/c1-17(2)12-23(28(38)39)33-27(37)22(14-18-6-4-3-5-7-18)32-24(35)15-30-25(40)16-31-26(36)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,40)(H,31,36)(H,32,35)(H,33,37)(H,38,39)
  • InChiKey: AXSJKHDTKYINTI-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 PUTATIVE TWO COMPONENT SENSOR HISTIDINE KINASE SENX3 0.0234 0.0107 0.5
Wolbachia endosymbiont of Brugia malayi membrane associated signal transduction histidine kinase 0.0234 0.0107 0.5
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.4209 1 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.4209 1 1
Mycobacterium tuberculosis Two component sensor kinase MprB 0.0234 0.0107 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.4209 1 1
Chlamydia trachomatis DNA gyrase subunit B 0.0234 0.0107 0.5
Leishmania major C-8 sterol isomerase-like protein 0.0374 0.0455 0.0352
Mycobacterium tuberculosis Two component sensor histidine kinase TrcS 0.0234 0.0107 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.3975 0.9417 0.9411
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.1471 0.3187 0.8409
Mycobacterium tuberculosis Probable sensor protein KdpD 0.0234 0.0107 0.5
Treponema pallidum chemotaxis histidine kinase (cheA) 0.0234 0.0107 0.5
Loa Loa (eye worm) hypothetical protein 0.0234 0.0107 0.0107
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.4209 1 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0234 0.0107 0.5
Mycobacterium tuberculosis Possible two component sensor kinase TcrY 0.0234 0.0107 0.5
Leishmania major developmentally regulated phosphoprotein-like protein 0.4209 1 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0234 0.0107 0.5
Schistosoma mansoni glutaminase 0.029 0.0245 0.014
Entamoeba histolytica DNA topoisomerase II, putative 0.0234 0.0107 0.5
Plasmodium vivax DNA topoisomerase II, putative 0.0234 0.0107 0.5
Plasmodium falciparum endoplasmin, putative 0.0234 0.0107 0.5
Plasmodium falciparum DNA topoisomerase VI, b subunit, putative 0.0234 0.0107 0.5
Mycobacterium tuberculosis Two component sensor kinase [second part] 0.0234 0.0107 0.5
Mycobacterium leprae Probable two component sensor kinase MprB 0.0234 0.0107 0.5
Loa Loa (eye worm) hypothetical protein 0.0374 0.0455 0.0455
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0374 0.0455 0.0352
Chlamydia trachomatis DNA gyrase subunit B 0.0234 0.0107 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.3975 0.9417 0.9411
Mycobacterium tuberculosis Two component sensor histidine kinase PrrB 0.0234 0.0107 0.5
Loa Loa (eye worm) glutaminase 0.029 0.0245 0.0245
Loa Loa (eye worm) hypothetical protein 0.4209 1 1
Mycobacterium tuberculosis Probable two component sensor kinase 0.0234 0.0107 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.0374 0.0455 0.0352
Mycobacterium tuberculosis Two component sensory transduction histidine kinase MtrB 0.0234 0.0107 0.5
Mycobacterium leprae TWO COMPONENT SENSOR HISTIDINE KINASE PRRB 0.0234 0.0107 0.5
Entamoeba histolytica heat shock protein 90, putative 0.0234 0.0107 0.5
Loa Loa (eye worm) heat shock protein 90 0.0234 0.0107 0.0107
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.4209 1 1
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0234 0.0107 0.5
Mycobacterium tuberculosis Conserved protein 0.0234 0.0107 0.5
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0234 0.0107 0.5
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0234 0.0107 0.5
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.1471 0.3187 0.3113
Plasmodium vivax heat shock protein 86, putative 0.0234 0.0107 0.5
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0234 0.0107 0.5
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0374 0.0455 0.0352
Plasmodium vivax hypothetical protein, conserved 0.0234 0.0107 0.5
Mycobacterium ulcerans glutaminase 0.029 0.0245 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.1706 0.3769 1
Entamoeba histolytica heat shock protein 90, putative 0.0234 0.0107 0.5
Mycobacterium leprae Probable two-component sensor kinase 0.0234 0.0107 0.5
Loa Loa (eye worm) endoplasmin 0.0234 0.0107 0.0107
Brugia malayi glutaminase DH11.1 0.029 0.0245 0.014
Loa Loa (eye worm) glutaminase 2 0.029 0.0245 0.0245
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0234 0.0107 0.5
Mycobacterium tuberculosis Possible two component sensor kinase 0.0234 0.0107 0.5
Plasmodium vivax endoplasmin, putative 0.0234 0.0107 0.5
Mycobacterium tuberculosis Possible two component system response sensor kinase membrane associated PhoR 0.0234 0.0107 0.5
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.0234 0.0107 0.5
Trypanosoma brucei developmentally regulated phosphoprotein 0.4209 1 1
Plasmodium falciparum DNA gyrase subunit B 0.0234 0.0107 0.5
Giardia lamblia Heat shock protein HSP 90-alpha 0.0234 0.0107 0.5
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0234 0.0107 0.5
Plasmodium falciparum heat shock protein 90 0.0234 0.0107 0.5
Wolbachia endosymbiont of Brugia malayi signal transduction histidine kinase and receiver 0.0234 0.0107 0.5
Loa Loa (eye worm) hypothetical protein 0.0234 0.0107 0.0107
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.1471 0.3187 0.3113
Trichomonas vaginalis glutaminase, putative 0.029 0.0245 1
Plasmodium vivax DNA gyrase subunit B, putative 0.0234 0.0107 0.5
Giardia lamblia Pms1-like protein 0.0234 0.0107 0.5
Plasmodium falciparum DNA topoisomerase 2 0.0234 0.0107 0.5
Loa Loa (eye worm) TOPoisomerase family member 0.0234 0.0107 0.0107
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.1471 0.3187 0.3113

Activities

Activity type Activity value Assay description Source Reference
Relative potency (functional) = 400 % Relative potency to that of [D-Ala2,Leu5]enkephalinamide in guinea pig ileum ChEMBL. 1714957

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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