Detailed information for compound 938122

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1154.4 | Formula: C54H79N11O13S2
  • H donors: 12 H acceptors: 13 LogP: 0.86 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSSC2(CCCCC2)CC(=O)N(C)[C@@H](Cc2ccc(cc2)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)[C@H](O)C)[C@H](CC)C
  • InChi: 1S/C54H79N11O13S2/c1-5-30(2)44-51(76)63-45(31(3)66)52(77)60-38(27-42(56)69)48(73)61-39(29-79-80-54(21-7-6-8-22-54)28-43(70)64(4)41(50(75)62-44)26-33-15-19-35(68)20-16-33)53(78)65-24-10-12-40(65)49(74)58-36(11-9-23-55)47(72)59-37(46(57)71)25-32-13-17-34(67)18-14-32/h13-20,30-31,36-41,44-45,66-68H,5-12,21-29,55H2,1-4H3,(H2,56,69)(H2,57,71)(H,58,74)(H,59,72)(H,60,77)(H,61,73)(H,62,75)(H,63,76)/t30-,31+,36-,37-,38-,39+,40-,41-,44-,45-/m0/s1
  • InChiKey: MWODLZMVDVZXMT-LFTZUNENSA-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
Rattus norvegicus Vasopressin V2 receptor Starlite/ChEMBL References
Rattus norvegicus Oxytocin receptor Starlite/ChEMBL References
Rattus norvegicus Vasopressin V1a 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
Onchocerca volvulus Oxytocin receptor   388 aa 327 aa 23.9 %
Onchocerca volvulus Vasopressin V2 receptor   371 aa 315 aa 22.5 %
Loa Loa (eye worm) hypothetical protein Vasopressin V1a receptor   424 aa 382 aa 22.8 %
Echinococcus granulosus thyrotropin releasing hormone receptor Vasopressin V2 receptor   371 aa 310 aa 20.3 %
Echinococcus multilocularis orexin receptor type 2 Oxytocin receptor   388 aa 332 aa 23.2 %
Echinococcus multilocularis rhodopsin orphan GPCR Vasopressin V1a receptor   424 aa 370 aa 21.9 %
Schistosoma mansoni adenoreceptor Vasopressin V2 receptor   371 aa 317 aa 26.2 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Oxytocin receptor   388 aa 323 aa 21.7 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Oxytocin receptor   388 aa 327 aa 19.3 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Oxytocin receptor   388 aa 349 aa 22.9 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Oxytocin receptor   388 aa 346 aa 24.0 %
Brugia malayi GnHR receptor homolog Vasopressin V2 receptor   371 aa 304 aa 22.4 %
Onchocerca volvulus Vasopressin V1a receptor   424 aa 378 aa 21.4 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Vasopressin V2 receptor   371 aa 382 aa 22.5 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Vasopressin V1a receptor   424 aa 400 aa 21.8 %
Echinococcus granulosus neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.9 %
Echinococcus multilocularis neuropeptides capa receptor Vasopressin V1a receptor   424 aa 462 aa 19.5 %
Echinococcus multilocularis allatostatin A receptor Oxytocin receptor   388 aa 311 aa 21.9 %
Echinococcus granulosus orexin receptor type 2 Oxytocin receptor   388 aa 338 aa 24.3 %
Echinococcus multilocularis neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.6 %
Echinococcus granulosus allatostatin A receptor Oxytocin receptor   388 aa 313 aa 23.6 %
Onchocerca volvulus Vasopressin V1a receptor   424 aa 347 aa 21.9 %
Onchocerca volvulus Vasopressin V2 receptor   371 aa 331 aa 21.4 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Vasopressin V2 receptor   371 aa 314 aa 21.3 %
Onchocerca volvulus Phospholipase d-related homolog Oxytocin receptor   388 aa 330 aa 20.0 %
Schistosoma mansoni biogenic amine (5HT) receptor Vasopressin V2 receptor   371 aa 357 aa 21.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.2919 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0092 0.2269
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0128 0.0138 0.1478
Echinococcus multilocularis serine protein kinase ATM 0.0115 0.0092 0.0092
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0203 0.0405 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0115 0.0092 0.2269
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.143 0.474 0.474
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0203 0.0405 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0203 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0203 0.0405 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0092 0.2269
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0203 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Loa Loa (eye worm) hypothetical protein 0.0128 0.0138 0.3411
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0092 0.2269
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0203 0.0405 0.0405
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0128 0.0138 0.1478
Leishmania major hypothetical protein, conserved 0.106 0.3432 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0203 0.0405 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0203 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0114 0.009 0.009
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0092 0.2269
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0092 0.2269
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0203 0.0405 1
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0114 0.009 0.2225
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0203 0.0405 1
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0114 0.009 0.009
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0203 0.0405 1
Schistosoma mansoni apoptosis regulator bax 0.0114 0.009 0.2225
Schistosoma mansoni fkbp-rapamycin associated protein 0.0115 0.0092 0.2269
Toxoplasma gondii target of rapamycin (TOR), putative 0.0203 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0128 0.0138 0.3411
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0203 0.0405 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0203 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Loa Loa (eye worm) apoptosis regulator protein 0.0114 0.009 0.2225
Echinococcus granulosus tumor protein p63 0.0329 0.0851 0.0851
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0115 0.0092 0.2269
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Schistosoma mansoni hypothetical protein 0.0114 0.009 0.2225
Giardia lamblia GTOR 0.0203 0.0405 0.5
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0791 0.248 0.248
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Loa Loa (eye worm) hypothetical protein 0.0115 0.0092 0.2269
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0203 0.0405 0.0978
Trypanosoma cruzi hypothetical protein, conserved 0.1021 0.3294 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0203 0.0405 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0203 0.0405 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0115 0.0092 0.2269
Echinococcus granulosus serine protein kinase ATM 0.0115 0.0092 0.0092
Loa Loa (eye worm) hypothetical protein 0.0114 0.009 0.2225
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0203 0.0405 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Schistosoma mansoni hypothetical protein 0.0114 0.009 0.2225
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0115 0.0092 0.0092
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Schistosoma mansoni hypothetical protein 0.0114 0.009 0.2225
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0203 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Trichomonas vaginalis conserved hypothetical protein 0.0128 0.0138 0.3411
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0203 0.0405 0.0978
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0114 0.009 0.2225
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0203 0.0405 0.0405
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0203 0.0405 0.0405
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0092 0.2269
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0115 0.0092 0.0092
Echinococcus multilocularis tumor protein p63 0.0329 0.0851 0.0851
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0092 0.2269
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0203 0.0405 0.0405
Trichomonas vaginalis PIKK family atypical protein kinase 0.0115 0.0092 0.2269
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0203 0.0405 1
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.143 0.474 0.474

Activities

Activity type Activity value Assay description Source Reference
ED (binding) = 10 nM kg-1 Anti-vasopressor activity at V1a receptor ChEMBL. 7752199
ED (functional) = U mg-1 Antidiuretic activity at V2 receptor ; Antagonist ChEMBL. 7752199
Kd (binding) = 5.5 Antidiuretic activity at V2 receptor ChEMBL. 7752199
Kd (binding) = 6.83 Anti-vasopressor activity at V1a receptor ChEMBL. 7752199
Kd (binding) = 7.41 In vitro anti-oxytocic activity of the compound was determined with 0.5 mM Mg2+. ChEMBL. 7752199
Kd (binding) = 7.96 In vitro antioxycic activity of the compound was determined with out Mg2+. ChEMBL. 7752199

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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