Detailed information for compound 930900

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 637.897 | Formula: C31H51N5O5S2
  • H donors: 3 H acceptors: 5 LogP: 2.71 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C([C@@H](NC1CCNCC1)CCS(=O)(=O)C)N[C@H]1CC2C([C@]1(CC2)CS(=O)(=O)N1CCN(CC1)c1ccccc1C)(C)C
  • InChi: 1S/C31H51N5O5S2/c1-23-7-5-6-8-27(23)35-16-18-36(19-17-35)43(40,41)22-31-13-9-24(30(31,2)3)21-28(31)34-29(37)26(12-20-42(4,38)39)33-25-10-14-32-15-11-25/h5-8,24-26,28,32-33H,9-22H2,1-4H3,(H,34,37)/t24?,26-,28-,31+/m0/s1
  • InChiKey: HMXQPALSYGFXPG-UZOCLWNNSA-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 V1a receptor Starlite/ChEMBL References
Rattus norvegicus Oxytocin receptor Starlite/ChEMBL References
Rattus norvegicus Vasopressin V2 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
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Vasopressin V2 receptor   371 aa 382 aa 22.5 %
Echinococcus multilocularis allatostatin A receptor Oxytocin receptor   388 aa 311 aa 21.9 %
Echinococcus multilocularis orexin receptor type 2 Oxytocin receptor   388 aa 332 aa 23.2 %
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 %
Schistosoma mansoni biogenic amine (5HT) receptor Vasopressin V2 receptor   371 aa 357 aa 21.6 %
Onchocerca volvulus Vasopressin V1a receptor   424 aa 378 aa 21.4 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Oxytocin receptor   388 aa 349 aa 22.9 %
Echinococcus multilocularis neuropeptides capa receptor Vasopressin V1a receptor   424 aa 462 aa 19.5 %
Loa Loa (eye worm) hypothetical protein Vasopressin V1a receptor   424 aa 382 aa 22.8 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Vasopressin V2 receptor   371 aa 314 aa 21.3 %
Echinococcus granulosus thyrotropin releasing hormone receptor Vasopressin V2 receptor   371 aa 310 aa 20.3 %
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 315 aa 22.5 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Vasopressin V1a receptor   424 aa 400 aa 21.8 %
Echinococcus multilocularis neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.6 %
Brugia malayi GnHR receptor homolog Vasopressin V2 receptor   371 aa 304 aa 22.4 %
Onchocerca volvulus Vasopressin V2 receptor   371 aa 331 aa 21.4 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Oxytocin receptor   388 aa 346 aa 24.0 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Oxytocin receptor   388 aa 327 aa 19.3 %
Onchocerca volvulus Oxytocin receptor   388 aa 327 aa 23.9 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Oxytocin receptor   388 aa 323 aa 21.7 %
Echinococcus granulosus orexin receptor type 2 Oxytocin receptor   388 aa 338 aa 24.3 %
Schistosoma mansoni adenoreceptor Vasopressin V2 receptor   371 aa 317 aa 26.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus carbonic anhydrase 0.2782 0.4967 0.4913
Schistosoma mansoni carbonic anhydrase-related 0.2782 0.4967 0.4913
Plasmodium falciparum carbonic anhydrase 0.2782 0.4967 1
Leishmania major DNA topoisomerase ii 0.0115 0.0084 0.0027
Loa Loa (eye worm) TOPoisomerase family member 0.0128 0.0107 0.0077
Echinococcus granulosus carbonic anhydrase 0.2782 0.4967 0.4913
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.553 1 1
Leishmania major carbonic anhydrase family protein, putative 0.3224 0.5776 0.5752
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.2782 0.4967 0.4913
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.3224 0.5776 0.5
Trypanosoma cruzi DNA topoisomerase II, putative 0.0115 0.0084 0.0027
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.553 1 1
Echinococcus multilocularis carbonic anhydrase 0.2782 0.4967 0.4913
Echinococcus multilocularis carbonic anhydrase 0.2782 0.4967 0.4913
Trichomonas vaginalis conserved hypothetical protein 0.3233 0.5793 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0093 0.0043 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.2782 0.4967 0.4913
Loa Loa (eye worm) hypothetical protein 0.3431 0.6156 0.6145
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0115 0.0084 0.0027
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.2782 0.4967 0.4913
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0093 0.0043 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.553 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.553 1 1
Chlamydia trachomatis DNA gyrase subunit B 0.0069 0 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.553 1 1
Echinococcus granulosus carbonic anhydrase II 0.553 1 1
Echinococcus multilocularis carbonic anhydrase II 0.553 1 1
Mycobacterium ulcerans carbonic anhydrase 0.3233 0.5793 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0115 0.0084 0.0027
Trichomonas vaginalis conserved hypothetical protein 0.3233 0.5793 1
Schistosoma mansoni carbonic anhydrase 0.3224 0.5776 0.5731
Schistosoma mansoni carbonic anhydrase 0.2782 0.4967 0.4913
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.2078 0.3678 1
Loa Loa (eye worm) carbonic anhydrase 3 0.553 1 1
Toxoplasma gondii hypothetical protein 0.2782 0.4967 1
Plasmodium falciparum DNA topoisomerase 2 0.0128 0.0107 0.0131
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0115 0.0084 0.0027
Trypanosoma brucei carbonic anhydrase-like protein 0.553 1 1
Loa Loa (eye worm) hypothetical protein 0.2782 0.4967 0.4952
Schistosoma mansoni carbonic anhydrase-related 0.2782 0.4967 0.4913
Entamoeba histolytica carbonic anhydrase, putative 0.3224 0.5776 1
Giardia lamblia DNA topoisomerase II 0.0122 0.0097 0.5
Schistosoma mansoni hypothetical protein 0.2782 0.4967 0.4913
Leishmania major carbonic anhydrase-like protein 0.553 1 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.2782 0.4967 0.4913
Loa Loa (eye worm) hypothetical protein 0.2782 0.4967 0.4952
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.2782 0.4967 0.4913
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0093 0.0043 0.5
Schistosoma mansoni carbonic anhydrase-related 0.2782 0.4967 0.4913
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.553 1 1
Plasmodium vivax DNA topoisomerase II, putative 0.0128 0.0107 0.5
Echinococcus multilocularis carbonic anhydrase 0.2782 0.4967 0.4913
Echinococcus granulosus carbonic anhydrase 0.2782 0.4967 0.4913
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.2782 0.4967 0.4952
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.2069 0.3661 0.9902

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.3 nM Displacement of [3H]-OT from binding to oxytocin receptor of rat uterus ChEMBL. 8126695
IC50 (binding) = 130 nM Displacement of [3H]-AVP from binding to Vasopressin receptor V2 of rat kidney ChEMBL. 8126695
IC50 (binding) = 220 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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