Detailed information for compound 931614

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 614.817 | Formula: C28H46N4O7S2
  • H donors: 3 H acceptors: 7 LogP: 1.88 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCN([C@H](C(=O)N[C@H]1CC2C([C@]1(CC2)CS(=O)(=O)N1CCN(CC1)c1ccccc1C)(C)C)CCS(=O)(=O)C)CO
  • InChi: 1S/C28H46N4O7S2/c1-21-7-5-6-8-23(21)30-12-14-32(15-13-30)41(38,39)18-28-11-9-22(27(28,2)3)17-25(28)29-26(35)24(31(19-33)20-34)10-16-40(4,36)37/h5-8,22,24-25,33-34H,9-20H2,1-4H3,(H,29,35)/t22?,24-,25-,28+/m0/s1
  • InChiKey: PDBNEQGDLMPFIX-SVYKIPJPSA-N  

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
Echinococcus granulosus allatostatin A receptor Oxytocin receptor   388 aa 313 aa 23.6 %
Onchocerca volvulus Oxytocin receptor   388 aa 327 aa 23.9 %
Echinococcus granulosus orexin receptor type 2 Oxytocin receptor   388 aa 338 aa 24.3 %
Echinococcus multilocularis orexin receptor type 2 Oxytocin receptor   388 aa 332 aa 23.2 %
Loa Loa (eye worm) hypothetical protein Vasopressin V1a receptor   424 aa 382 aa 22.8 %
Schistosoma mansoni adenoreceptor Vasopressin V2 receptor   371 aa 317 aa 26.2 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Oxytocin receptor   388 aa 327 aa 19.3 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Oxytocin receptor   388 aa 323 aa 21.7 %
Echinococcus granulosus thyrotropin releasing hormone receptor Vasopressin V2 receptor   371 aa 310 aa 20.3 %
Echinococcus multilocularis neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.6 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Oxytocin receptor   388 aa 346 aa 24.0 %
Onchocerca volvulus Vasopressin V2 receptor   371 aa 315 aa 22.5 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Vasopressin V1a receptor   424 aa 400 aa 21.8 %
Onchocerca volvulus Vasopressin V1a receptor   424 aa 378 aa 21.4 %
Brugia malayi GnHR receptor homolog Vasopressin V2 receptor   371 aa 304 aa 22.4 %
Onchocerca volvulus Vasopressin V1a receptor   424 aa 347 aa 21.9 %
Schistosoma mansoni biogenic amine (5HT) receptor Vasopressin V2 receptor   371 aa 357 aa 21.6 %
Onchocerca volvulus Vasopressin V2 receptor   371 aa 331 aa 21.4 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Oxytocin receptor   388 aa 349 aa 22.9 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Vasopressin V2 receptor   371 aa 314 aa 21.3 %
Echinococcus multilocularis allatostatin A receptor Oxytocin receptor   388 aa 311 aa 21.9 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Vasopressin V2 receptor   371 aa 382 aa 22.5 %
Echinococcus granulosus neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.9 %
Onchocerca volvulus Phospholipase d-related homolog Oxytocin receptor   388 aa 330 aa 20.0 %
Echinococcus multilocularis rhodopsin orphan GPCR Vasopressin V1a receptor   424 aa 370 aa 21.9 %
Echinococcus multilocularis neuropeptides capa receptor Vasopressin V1a receptor   424 aa 462 aa 19.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) glutamate receptor 0.0176 0.2142 0.2142
Loa Loa (eye worm) hypothetical protein 0.0404 0.6837 0.6837
Loa Loa (eye worm) hypothetical protein 0.0404 0.6837 0.6837
Schistosoma mansoni peroxidasin 0.0404 0.6837 0.7567
Schistosoma mansoni peroxidasin 0.0404 0.6837 0.7567
Loa Loa (eye worm) animal heme peroxidase 0.0404 0.6837 0.6837
Loa Loa (eye worm) animal heme peroxidase 0.0404 0.6837 0.6837
Brugia malayi Animal haem peroxidase family protein 0.0404 0.6837 0.8701
Brugia malayi Metabotropic glutamate receptor precursor. 0.0453 0.7858 1
Brugia malayi Blistered cuticle protein 3 0.0404 0.6837 0.8701
Onchocerca volvulus 0.0404 0.6837 1
Onchocerca volvulus Peroxidase homolog 0.0404 0.6837 1
Echinococcus multilocularis peroxidasin 0.0404 0.6837 0.6837
Loa Loa (eye worm) hypothetical protein 0.0404 0.6837 0.6837
Loa Loa (eye worm) hypothetical protein 0.0119 0.0964 0.0964
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0557 1 1
Brugia malayi hypothetical protein 0.0404 0.6837 0.8701
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.051 0.9036 1
Loa Loa (eye worm) hypothetical protein 0.0404 0.6837 0.6837
Brugia malayi Animal haem peroxidase family protein 0.0404 0.6837 0.8701
Onchocerca volvulus Peroxidasin homolog 0.0404 0.6837 1
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0119 0.0964 0.0964
Loa Loa (eye worm) animal heme peroxidase 0.0404 0.6837 0.6837
Loa Loa (eye worm) hypothetical protein 0.0404 0.6837 0.6837
Onchocerca volvulus 0.0404 0.6837 1
Echinococcus multilocularis metabotropic glutamate receptor 2 0.038 0.6353 0.6353
Brugia malayi Animal haem peroxidase family protein 0.0404 0.6837 0.8701
Loa Loa (eye worm) hypothetical protein 0.0404 0.6837 0.6837
Onchocerca volvulus Peroxidasin homolog 0.0404 0.6837 1
Loa Loa (eye worm) hypothetical protein 0.0557 1 1
Loa Loa (eye worm) hypothetical protein 0.0404 0.6837 0.6837
Brugia malayi Receptor family ligand binding region containing protein 0.0119 0.0964 0.1227
Brugia malayi Animal haem peroxidase family protein 0.0404 0.6837 0.8701
Brugia malayi metabotropic glutamate receptor type 2 0.0223 0.3106 0.3953
Loa Loa (eye worm) glutamate receptor 0.0453 0.7858 0.7858
Loa Loa (eye worm) hypothetical protein 0.0404 0.6837 0.6837
Echinococcus granulosus metabotropic glutamate receptor 2 0.038 0.6353 0.6353
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0406 0.6894 0.8773
Loa Loa (eye worm) hypothetical protein 0.0404 0.6837 0.6837
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0119 0.0964 0.0964
Echinococcus granulosus peroxidasin 0.0404 0.6837 0.6837
Onchocerca volvulus Peroxidase homolog 0.0404 0.6837 1
Onchocerca volvulus Dual oxidase homolog 0.0404 0.6837 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0404 0.6837 0.6837
Loa Loa (eye worm) animal heme peroxidase 0.0404 0.6837 0.6837
Loa Loa (eye worm) hypothetical protein 0.0404 0.6837 0.6837
Loa Loa (eye worm) hypothetical protein 0.0404 0.6837 0.6837
Onchocerca volvulus 0.0404 0.6837 1
Onchocerca volvulus Chorion peroxidase homolog 0.0404 0.6837 1
Loa Loa (eye worm) hypothetical protein 0.0404 0.6837 0.6837
Brugia malayi Peroxidasin 0.0404 0.6837 0.8701
Brugia malayi Animal haem peroxidase family protein 0.0404 0.6837 0.8701
Loa Loa (eye worm) hypothetical protein 0.0404 0.6837 0.6837
Schistosoma mansoni metabotropic glutamate receptor 0.038 0.6353 0.7031
Schistosoma mansoni metabotropic glutamate receptor 0.0223 0.3106 0.3438
Loa Loa (eye worm) hypothetical protein 0.0404 0.6837 0.6837

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.8 nM Displacement of [3H]-OT from binding to oxytocin receptor of rat uterus ChEMBL. 8126695
IC50 (binding) = 240 nM Displacement of [3H]-AVP from binding to Vasopressin receptor V2 of rat kidney ChEMBL. 8126695
IC50 (binding) = 650 nM Displacement of [3H]-AVP from binding to arginine vasopressin 1a (V1a) column of rat liver ChEMBL. 8126695

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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