Detailed information for compound 1673061

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)NCCC[C@@H]1NC(=O)[C@@H]2CC3C(N2C(=O)[C@H]2Cc4ccccc4CN2C(=O)[C@@H](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)/t21?,24-,25-,26?,27-,28+/m0/s1
  • InChiKey: WTVAGRLSKNGDBG-VCDHWJRKSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Oryctolagus cuniculus Bradykinin B2 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus rhodopsin orphan GPCR Bradykinin B2 receptor   367 aa 319 aa 19.4 %
Echinococcus granulosus neuropeptide receptor Bradykinin B2 receptor   367 aa 339 aa 23.3 %
Onchocerca volvulus Bradykinin B2 receptor   367 aa 304 aa 21.7 %
Loa Loa (eye worm) neuropeptide F receptor Bradykinin B2 receptor   367 aa 355 aa 23.7 %
Echinococcus multilocularis rhodopsin orphan GPCR Bradykinin B2 receptor   367 aa 319 aa 19.7 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Bradykinin B2 receptor   367 aa 325 aa 25.5 %
Echinococcus granulosus allatostatin A receptor Bradykinin B2 receptor   367 aa 322 aa 25.8 %
Schistosoma mansoni opsin-like receptor Bradykinin B2 receptor   367 aa 340 aa 22.4 %
Schistosoma mansoni peptide (allatostatin)-like receptor Bradykinin B2 receptor   367 aa 372 aa 25.0 %
Onchocerca volvulus Bradykinin B2 receptor   367 aa 313 aa 19.5 %
Echinococcus multilocularis neuropeptide receptor Bradykinin B2 receptor   367 aa 339 aa 23.3 %
Echinococcus multilocularis allatostatin A receptor Bradykinin B2 receptor   367 aa 294 aa 27.6 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Bradykinin B2 receptor   367 aa 294 aa 24.5 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Bradykinin B2 receptor   367 aa 348 aa 24.1 %
Onchocerca volvulus Bradykinin B2 receptor   367 aa 313 aa 21.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni rab6-interacting 0.0066 0.0247 0.0106
Loa Loa (eye worm) hypothetical protein 0.0135 0.1161 0.1033
Loa Loa (eye worm) hypothetical protein 0.0135 0.1161 0.1033
Loa Loa (eye worm) carboxylesterase 0.0135 0.1161 0.1033
Plasmodium vivax DNA gyrase subunit A, putative 0.0562 0.6862 1
Echinococcus multilocularis carboxylesterase 5A 0.0797 1 1
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0196 0.198 1
Echinococcus multilocularis lipoxygenase domain containing protein 0.0066 0.0247 0.0106
Brugia malayi Carboxylesterase family protein 0.0135 0.1161 0.0937
Schistosoma mansoni lipoxygenase 0.0396 0.4648 0.457
Chlamydia trachomatis DNA gyrase subunit B 0.0203 0.2077 0.2671
Echinococcus multilocularis acetylcholinesterase 0.0797 1 1
Onchocerca volvulus 0.0135 0.1161 0.1717
Leishmania major mitochondrial DNA topoisomerase II 0.0176 0.1709 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0797 1 1
Echinococcus granulosus acetylcholinesterase 0.0797 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0135 0.1161 0.1033
Schistosoma mansoni hypothetical protein 0.0333 0.3802 0.3713
Brugia malayi Carboxylesterase family protein 0.0135 0.1161 0.0937
Plasmodium falciparum DNA gyrase subunit B 0.0203 0.2077 0.2766
Loa Loa (eye worm) hypothetical protein 0.0073 0.0333 0.0193
Plasmodium vivax DNA topoisomerase II, putative 0.0128 0.1073 0.1248
Toxoplasma gondii DNA topoisomerase 2, putative 0.0128 0.1073 0.0543
Schistosoma mansoni DNA topoisomerase II 0.0128 0.1073 0.0944
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0396 0.4648 0.457
Echinococcus multilocularis acetylcholinesterase 0.0797 1 1
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0128 0.1073 0.0847
Trichomonas vaginalis spcc417.12 protein, putative 0.0135 0.1161 1
Onchocerca volvulus 0.0135 0.1161 0.1717
Onchocerca volvulus 0.0135 0.1161 0.1717
Echinococcus multilocularis neuroligin 0.0135 0.1161 0.1033
Schistosoma mansoni gliotactin 0.0135 0.1161 0.1033
Echinococcus multilocularis lipoxygenase domain containing protein 0.0066 0.0247 0.0106
Echinococcus granulosus macrophage expressed protein 0.0333 0.3802 0.3645
Echinococcus multilocularis RUN 0.0066 0.0247 0.0106
Plasmodium falciparum DNA topoisomerase 2 0.0128 0.1073 0.1248
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0797 1 1
Brugia malayi Probable DNA topoisomerase II 0.0128 0.1073 0.0847
Schistosoma mansoni lipoxygenase 0.0277 0.3058 0.2958
Schistosoma mansoni hypothetical protein 0.0066 0.0247 0.0106
Schistosoma mansoni neuroligin 3 (S09 family) 0.0135 0.1161 0.1033
Mycobacterium ulcerans 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) TOPoisomerase family member 0.0128 0.1073 0.0944
Mycobacterium ulcerans DNA gyrase subunit B 0.0203 0.2077 0.1606
Schistosoma mansoni rab6-interacting 0.0066 0.0247 0.0106
Schistosoma mansoni loxhd1 0.0066 0.0247 0.0106
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0135 0.1161 0.1033
Brugia malayi hypothetical protein 0.0465 0.5569 0.5456
Chlamydia trachomatis DNA gyrase subunit A 0.0562 0.6862 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0128 0.1073 0.0847
Loa Loa (eye worm) hypothetical protein 0.0465 0.5569 0.5505
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0135 0.1161 0.1033
Giardia lamblia DNA topoisomerase II 0.0121 0.0973 0.5
Onchocerca volvulus 0.0135 0.1161 0.1717
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0562 0.6862 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0333 0.0193
Entamoeba histolytica DNA topoisomerase II, putative 0.0128 0.1073 0.5
Schistosoma mansoni acetylcholinesterase 0.0135 0.1161 0.1033
Loa Loa (eye worm) hypothetical protein 0.0797 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0135 0.1161 0.0937
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0176 0.1709 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.1161 0.1033
Brugia malayi hypothetical protein 0.0135 0.1161 0.0937
Echinococcus granulosus acetylcholinesterase 0.0797 1 1
Plasmodium falciparum DNA gyrase subunit A 0.0562 0.6862 1
Onchocerca volvulus 0.0465 0.5569 1
Loa Loa (eye worm) hypothetical protein 0.0797 1 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0396 0.4648 0.4512
Loa Loa (eye worm) hypothetical protein 0.0135 0.1161 0.1033
Echinococcus multilocularis Polycystic kidney disease protein 0.0066 0.0247 0.0106
Schistosoma mansoni BC026374 protein (S09 family) 0.0135 0.1161 0.1033
Loa Loa (eye worm) hypothetical protein 0.0135 0.1161 0.1033
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0128 0.1073 0.0847
Trypanosoma brucei DNA topoisomerase ii 0.0176 0.1709 1
Echinococcus granulosus carboxylesterase 5A 0.0797 1 1
Loa Loa (eye worm) carboxylesterase 0.0135 0.1161 0.1033
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0562 0.6862 1
Chlamydia trachomatis DNA gyrase subunit B 0.0156 0.1441 0.1697
Echinococcus granulosus para nitrobenzyl esterase 0.0135 0.1161 0.0937
Echinococcus multilocularis macrophage expressed protein 0.0333 0.3802 0.3713
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0562 0.6862 1
Plasmodium vivax DNA gyrase subunit B, putative 0.0203 0.2077 0.2766
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0203 0.2077 0.1606
Echinococcus multilocularis para nitrobenzyl esterase 0.0135 0.1161 0.1033
Onchocerca volvulus 0.0135 0.1161 0.1717
Loa Loa (eye worm) hypothetical protein 0.0066 0.0247 0.0106
Loa Loa (eye worm) hypothetical protein 0.0465 0.5569 0.5505
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0135 0.1161 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0247 0.0106
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0135 0.1161 0.1033
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0176 0.1709 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0128 0.1073 0.0944
Brugia malayi Carboxylesterase family protein 0.0135 0.1161 0.0937
Brugia malayi Carboxylesterase family protein 0.0797 1 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.1161 0.1033
Loa Loa (eye worm) doublecortin family protein 0.0066 0.0247 0.0106
Loa Loa (eye worm) carboxylesterase 0.0797 1 1
Schistosoma mansoni polycystin 1-related 0.0066 0.0247 0.0106
Echinococcus multilocularis BC026374 protein (S09 family) 0.0135 0.1161 0.1033
Brugia malayi Carboxylesterase family protein 0.0135 0.1161 0.0937
Echinococcus granulosus neuroligin 0.0135 0.1161 0.0937
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0128 0.1073 0.1551
Echinococcus granulosus BC026374 protein S09 family 0.0135 0.1161 0.0937
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 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

Activities

Activity type Activity value Assay description Source Reference
Kd (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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