Detailed information for compound 104934

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 676.829 | Formula: C34H44N8O5S
  • H donors: 5 H acceptors: 5 LogP: 1.82 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: NC(=N)NCCCC1NC(=O)C2CC3C(N2C(=O)C2Cc4ccccc4CN2C(=O)C(NC(=O)CNC1=O)Cc1cccs1)CCCC3
  • InChi: 1S/C34H44N8O5S/c35-34(36)37-13-5-11-24-30(44)38-18-29(43)39-25(17-23-10-6-14-48-23)32(46)41-19-22-9-2-1-7-20(22)15-28(41)33(47)42-26-12-4-3-8-21(26)16-27(42)31(45)40-24/h1-2,6-7,9-10,14,21,24-28H,3-5,8,11-13,15-19H2,(H,38,44)(H,39,43)(H,40,45)(H4,35,36,37)
  • InChiKey: WTVAGRLSKNGDBG-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) carboxylesterase 0.0135 0.1161 0.1033
Plasmodium vivax DNA topoisomerase II, putative 0.0128 0.1073 0.1248
Loa Loa (eye worm) hypothetical protein 0.0073 0.0333 0.0193
Trichomonas vaginalis spcc417.12 protein, putative 0.0135 0.1161 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0135 0.1161 0.1033
Echinococcus granulosus para nitrobenzyl esterase 0.0135 0.1161 0.0937
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0128 0.1073 0.1551
Loa Loa (eye worm) hypothetical protein 0.0797 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0797 1 1
Brugia malayi hypothetical protein 0.0135 0.1161 0.0937
Echinococcus granulosus macrophage expressed protein 0.0333 0.3802 0.3645
Onchocerca volvulus 0.0465 0.5569 1
Onchocerca volvulus 0.0135 0.1161 0.1717
Loa Loa (eye worm) hypothetical protein 0.0135 0.1161 0.1033
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0128 0.1073 0.1551
Schistosoma mansoni hypothetical protein 0.0066 0.0247 0.0106
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0396 0.4648 0.4512
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0176 0.1709 1
Loa Loa (eye worm) hypothetical protein 0.0797 1 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0176 0.1709 1
Echinococcus multilocularis carboxylesterase 5A 0.0797 1 1
Brugia malayi Carboxylesterase family protein 0.0797 1 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.1161 0.1033
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0128 0.1073 0.0847
Schistosoma mansoni rab6-interacting 0.0066 0.0247 0.0106
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0135 0.1161 0.1033
Echinococcus multilocularis BC026374 protein (S09 family) 0.0135 0.1161 0.1033
Brugia malayi hypothetical protein 0.0465 0.5569 0.5456
Plasmodium falciparum DNA topoisomerase 2 0.0128 0.1073 0.1248
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0562 0.6862 1
Echinococcus multilocularis RUN 0.0066 0.0247 0.0106
Echinococcus granulosus acetylcholinesterase 0.0797 1 1
Brugia malayi Carboxylesterase family protein 0.0135 0.1161 0.0937
Onchocerca volvulus 0.0135 0.1161 0.1717
Schistosoma mansoni rab6-interacting 0.0066 0.0247 0.0106
Loa Loa (eye worm) hypothetical protein 0.0465 0.5569 0.5505
Toxoplasma gondii DNA topoisomerase 2, putative 0.0128 0.1073 0.0543
Trypanosoma brucei DNA topoisomerase ii 0.0176 0.1709 1
Schistosoma mansoni hypothetical protein 0.0333 0.3802 0.3713
Loa Loa (eye worm) hypothetical protein 0.0066 0.0247 0.0106
Onchocerca volvulus 0.0135 0.1161 0.1717
Mycobacterium ulcerans DNA gyrase subunit A 0.0562 0.6862 1
Echinococcus multilocularis acetylcholinesterase 0.0797 1 1
Mycobacterium ulcerans DNA gyrase subunit B 0.0203 0.2077 0.1606
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0135 0.1161 0.1033
Leishmania major mitochondrial DNA topoisomerase II 0.0176 0.1709 1
Onchocerca volvulus 0.0135 0.1161 0.1717
Loa Loa (eye worm) carboxylesterase 0.0135 0.1161 0.1033
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0135 0.1161 0.0937
Loa Loa (eye worm) hypothetical protein 0.0135 0.1161 0.1033
Loa Loa (eye worm) hypothetical protein 0.0465 0.5569 0.5505
Loa Loa (eye worm) hypothetical protein 0.0073 0.0333 0.0193
Brugia malayi Carboxylesterase family protein 0.0135 0.1161 0.0937
Loa Loa (eye worm) hypothetical protein 0.0135 0.1161 0.1033
Schistosoma mansoni acetylcholinesterase 0.0135 0.1161 0.1033
Echinococcus granulosus acetylcholinesterase 0.0797 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0135 0.1161 0.1033
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0196 0.198 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.1161 0.1033
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0562 0.6862 1
Schistosoma mansoni lipoxygenase 0.0277 0.3058 0.2958
Loa Loa (eye worm) TOPoisomerase family member 0.0128 0.1073 0.0944
Echinococcus multilocularis lipoxygenase domain containing protein 0.0066 0.0247 0.0106
Schistosoma mansoni loxhd1 0.0066 0.0247 0.0106
Onchocerca volvulus 0.0135 0.1161 0.1717
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0562 0.6862 1
Giardia lamblia DNA topoisomerase II 0.0121 0.0973 0.5
Schistosoma mansoni lipoxygenase 0.0396 0.4648 0.457
Loa Loa (eye worm) hypothetical protein 0.0066 0.0247 0.0106
Plasmodium falciparum DNA gyrase subunit B 0.0203 0.2077 0.2766
Loa Loa (eye worm) acetylcholinesterase 1 0.0797 1 1
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0562 0.6862 1
Echinococcus multilocularis Polycystic kidney disease protein 0.0066 0.0247 0.0106
Loa Loa (eye worm) doublecortin family protein 0.0066 0.0247 0.0106
Plasmodium vivax DNA gyrase subunit B, putative 0.0203 0.2077 0.2766
Echinococcus multilocularis macrophage expressed protein 0.0333 0.3802 0.3713
Plasmodium vivax DNA gyrase subunit A, putative 0.0562 0.6862 1
Loa Loa (eye worm) carboxylesterase 0.0797 1 1
Schistosoma mansoni polycystin 1-related 0.0066 0.0247 0.0106
Echinococcus multilocularis neuroligin 0.0135 0.1161 0.1033
Echinococcus granulosus carboxylesterase 5A 0.0797 1 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0396 0.4648 0.457
Echinococcus multilocularis acetylcholinesterase 0.0797 1 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.1161 0.1033
Plasmodium falciparum DNA gyrase subunit A 0.0562 0.6862 1
Echinococcus multilocularis lipoxygenase domain containing protein 0.0066 0.0247 0.0106
Schistosoma mansoni BC026374 protein (S09 family) 0.0135 0.1161 0.1033
Entamoeba histolytica DNA topoisomerase II, putative 0.0128 0.1073 0.5
Brugia malayi Carboxylesterase family protein 0.0135 0.1161 0.0937
Loa Loa (eye worm) hypothetical protein 0.0135 0.1161 0.1033
Echinococcus granulosus BC026374 protein S09 family 0.0135 0.1161 0.0937
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0135 0.1161 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0128 0.1073 0.0944
Chlamydia trachomatis DNA gyrase subunit B 0.0203 0.2077 0.2671
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0135 0.1161 0.1033
Schistosoma mansoni neuroligin 3 (S09 family) 0.0135 0.1161 0.1033
Chlamydia trachomatis DNA gyrase subunit B 0.0156 0.1441 0.1697
Brugia malayi Carboxylesterase family protein 0.0135 0.1161 0.0937
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0128 0.1073 0.1551
Echinococcus granulosus neuroligin 0.0135 0.1161 0.0937
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0203 0.2077 0.1606
Schistosoma mansoni DNA topoisomerase II 0.0128 0.1073 0.0944
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0128 0.1073 0.0847
Chlamydia trachomatis DNA gyrase subunit A 0.0562 0.6862 1
Brugia malayi Probable DNA topoisomerase II 0.0128 0.1073 0.0847
Schistosoma mansoni gliotactin 0.0135 0.1161 0.1033
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0128 0.1073 0.0847

Activities

Activity type Activity value Assay description Source Reference
pA2 (functional) = 7.39 In vitro antagonistic activity against kinin-induced rabbit jugular vein contraction. ChEMBL. 8642569
pKb (functional) = 4.93 Antagonistic activity against bradykinin B2 receptor as human umbilical vein contraction ChEMBL. 8642569

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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