Detailed information for compound 104446

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 775.963 | Formula: C38H53N11O5S
  • H donors: 7 H acceptors: 5 LogP: 1.4 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 3
  • SMILES: NC(=N)NCCCC1NC(=O)C(CCCNC(=N)N)NC(=O)C2CC3C(N2C(=O)C2N(C(=O)C(NC1=O)Cc1cccs1)Cc1ccccc1C2)CCCC3
  • InChi: 1S/C38H53N11O5S/c39-37(40)43-15-5-12-26-33(51)47-28(20-25-11-7-17-55-25)35(53)48-21-24-10-2-1-8-22(24)18-31(48)36(54)49-29-14-4-3-9-23(29)19-30(49)34(52)46-27(32(50)45-26)13-6-16-44-38(41)42/h1-2,7-8,10-11,17,23,26-31H,3-6,9,12-16,18-21H2,(H,45,50)(H,46,52)(H,47,51)(H4,39,40,43)(H4,41,42,44)
  • InChiKey: PBHZMYCALDXPJH-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
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0562 0.6862 1
Echinococcus multilocularis lipoxygenase domain containing protein 0.0066 0.0247 0.0106
Schistosoma mansoni lipoxygenase 0.0277 0.3058 0.2958
Loa Loa (eye worm) hypothetical protein 0.0135 0.1161 0.1033
Echinococcus granulosus neuroligin 0.0135 0.1161 0.0937
Onchocerca volvulus 0.0135 0.1161 0.1717
Plasmodium falciparum DNA gyrase subunit B 0.0203 0.2077 0.2766
Echinococcus multilocularis para nitrobenzyl esterase 0.0135 0.1161 0.1033
Loa Loa (eye worm) TOPoisomerase family member 0.0128 0.1073 0.0944
Loa Loa (eye worm) hypothetical protein 0.0465 0.5569 0.5505
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 rab6-interacting 0.0066 0.0247 0.0106
Brugia malayi hypothetical protein 0.0135 0.1161 0.0937
Loa Loa (eye worm) doublecortin family protein 0.0066 0.0247 0.0106
Brugia malayi Carboxylesterase family protein 0.0135 0.1161 0.0937
Loa Loa (eye worm) hypothetical protein 0.0135 0.1161 0.1033
Echinococcus multilocularis acetylcholinesterase 0.0797 1 1
Trypanosoma brucei DNA topoisomerase ii 0.0176 0.1709 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.1161 0.1033
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0128 0.1073 0.0944
Plasmodium falciparum DNA topoisomerase 2 0.0128 0.1073 0.1248
Brugia malayi Carboxylesterase family protein 0.0135 0.1161 0.0937
Schistosoma mansoni hypothetical protein 0.0333 0.3802 0.3713
Schistosoma mansoni rab6-interacting 0.0066 0.0247 0.0106
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0128 0.1073 0.0847
Loa Loa (eye worm) hypothetical protein 0.0135 0.1161 0.1033
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0797 1 1
Plasmodium vivax DNA gyrase subunit A, putative 0.0562 0.6862 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.1161 0.1033
Schistosoma mansoni acetylcholinesterase 0.0135 0.1161 0.1033
Echinococcus granulosus BC026374 protein S09 family 0.0135 0.1161 0.0937
Echinococcus granulosus acetylcholinesterase 0.0797 1 1
Brugia malayi Carboxylesterase family protein 0.0135 0.1161 0.0937
Loa Loa (eye worm) hypothetical protein 0.0073 0.0333 0.0193
Plasmodium vivax DNA gyrase subunit B, putative 0.0203 0.2077 0.2766
Mycobacterium ulcerans DNA gyrase subunit B 0.0203 0.2077 0.1606
Echinococcus multilocularis Polycystic kidney disease protein 0.0066 0.0247 0.0106
Echinococcus multilocularis neuroligin 0.0135 0.1161 0.1033
Schistosoma mansoni neuroligin 3 (S09 family) 0.0135 0.1161 0.1033
Loa Loa (eye worm) carboxylesterase 0.0135 0.1161 0.1033
Schistosoma mansoni gliotactin 0.0135 0.1161 0.1033
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0135 0.1161 0.0937
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0196 0.198 1
Onchocerca volvulus 0.0135 0.1161 0.1717
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0128 0.1073 0.1551
Onchocerca volvulus 0.0465 0.5569 1
Chlamydia trachomatis DNA gyrase subunit B 0.0203 0.2077 0.2671
Schistosoma mansoni BC026374 protein (S09 family) 0.0135 0.1161 0.1033
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0135 0.1161 0.1033
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0135 0.1161 0.1033
Mycobacterium ulcerans DNA gyrase subunit A 0.0562 0.6862 1
Echinococcus multilocularis carboxylesterase 5A 0.0797 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0135 0.1161 0.1033
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0135 0.1161 0.1033
Loa Loa (eye worm) hypothetical protein 0.0797 1 1
Brugia malayi hypothetical protein 0.0465 0.5569 0.5456
Schistosoma mansoni lipoxygenase 0.0396 0.4648 0.457
Schistosoma mansoni loxhd1 0.0066 0.0247 0.0106
Echinococcus multilocularis RUN 0.0066 0.0247 0.0106
Onchocerca volvulus 0.0135 0.1161 0.1717
Loa Loa (eye worm) hypothetical protein 0.0066 0.0247 0.0106
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0396 0.4648 0.457
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0128 0.1073 0.0847
Schistosoma mansoni hypothetical protein 0.0066 0.0247 0.0106
Onchocerca volvulus 0.0135 0.1161 0.1717
Loa Loa (eye worm) acetylcholinesterase 1 0.0797 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.0135 0.1161 0.0937
Echinococcus granulosus macrophage expressed protein 0.0333 0.3802 0.3645
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0128 0.1073 0.0847
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0176 0.1709 1
Echinococcus multilocularis acetylcholinesterase 0.0797 1 1
Schistosoma mansoni DNA topoisomerase II 0.0128 0.1073 0.0944
Loa Loa (eye worm) hypothetical protein 0.0135 0.1161 0.1033
Loa Loa (eye worm) hypothetical protein 0.0465 0.5569 0.5505
Chlamydia trachomatis DNA gyrase subunit B 0.0156 0.1441 0.1697
Echinococcus multilocularis lipoxygenase domain containing protein 0.0066 0.0247 0.0106
Echinococcus granulosus acetylcholinesterase 0.0797 1 1
Echinococcus multilocularis macrophage expressed protein 0.0333 0.3802 0.3713
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0396 0.4648 0.4512
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0203 0.2077 0.1606
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0562 0.6862 1
Schistosoma mansoni polycystin 1-related 0.0066 0.0247 0.0106
Echinococcus multilocularis BC026374 protein (S09 family) 0.0135 0.1161 0.1033
Plasmodium falciparum DNA gyrase subunit A 0.0562 0.6862 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0128 0.1073 0.1551
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
Loa Loa (eye worm) carboxylesterase 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
Chlamydia trachomatis DNA gyrase subunit A 0.0562 0.6862 1
Giardia lamblia DNA topoisomerase II 0.0121 0.0973 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0135 0.1161 1
Plasmodium vivax DNA topoisomerase II, putative 0.0128 0.1073 0.1248
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0176 0.1709 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0128 0.1073 0.5
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0562 0.6862 1
Echinococcus granulosus carboxylesterase 5A 0.0797 1 1
Brugia malayi Probable DNA topoisomerase II 0.0128 0.1073 0.0847
Brugia malayi Carboxylesterase family protein 0.0135 0.1161 0.0937
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0135 0.1161 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0128 0.1073 0.0543
Loa Loa (eye worm) hypothetical protein 0.0797 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0333 0.0193
Brugia malayi Carboxylesterase family protein 0.0797 1 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0247 0.0106
Loa Loa (eye worm) carboxylesterase 0.0797 1 1

Activities

Activity type Activity value Assay description Source Reference
pA2 (functional) = 7.12 In vitro antagonistic activity against kinin-induced rabbit jugular 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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