Detailed information for compound 224289

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 538.701 | Formula: C29H38N4O4S
  • H donors: 3 H acceptors: 5 LogP: 2.94 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Cc1c[nH]cn1)NC[C@@]1(O)C[C@@H]2C([C@]1(CC2)CS(=O)(=O)N1CCC2(CC1)C=Cc1c2cccc1)(C)C
  • InChi: 1S/C29H38N4O4S/c1-26(2)22-8-10-28(26,29(35,16-22)18-31-25(34)15-23-17-30-20-32-23)19-38(36,37)33-13-11-27(12-14-33)9-7-21-5-3-4-6-24(21)27/h3-7,9,17,20,22,35H,8,10-16,18-19H2,1-2H3,(H,30,32)(H,31,34)/t22-,28+,29+/m1/s1
  • InChiKey: UWYKUTZFKXQGRL-YDTRGFDASA-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 Oxytocin receptor Starlite/ChEMBL References
Rattus norvegicus Vasopressin V1 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
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 Oxytocin receptor   388 aa 327 aa 23.9 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Vasopressin V2 receptor   371 aa 382 aa 22.5 %
Echinococcus multilocularis neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.6 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Oxytocin receptor   388 aa 323 aa 21.7 %
Onchocerca volvulus Phospholipase d-related homolog Oxytocin receptor   388 aa 330 aa 20.0 %
Echinococcus granulosus thyrotropin releasing hormone receptor Vasopressin V2 receptor   371 aa 310 aa 20.3 %
Schistosoma mansoni biogenic amine (5HT) receptor Vasopressin V2 receptor   371 aa 357 aa 21.6 %
Echinococcus granulosus orexin receptor type 2 Oxytocin receptor   388 aa 338 aa 24.3 %
Onchocerca volvulus Vasopressin V2 receptor   371 aa 331 aa 21.4 %
Schistosoma mansoni adenoreceptor Vasopressin V2 receptor   371 aa 317 aa 26.2 %
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:K04135 adrenergic receptor, alpha 1a, putative Oxytocin receptor   388 aa 349 aa 22.9 %
Loa Loa (eye worm) hypothetical protein Vasopressin V1 receptor   425 aa 370 aa 24.3 %
Echinococcus granulosus allatostatin A receptor Oxytocin receptor   388 aa 313 aa 23.6 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Oxytocin receptor   388 aa 327 aa 19.3 %
Echinococcus multilocularis allatostatin A receptor Oxytocin receptor   388 aa 311 aa 21.9 %
Brugia malayi GnHR receptor homolog Vasopressin V2 receptor   371 aa 304 aa 22.4 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Vasopressin V2 receptor   371 aa 314 aa 21.3 %
Onchocerca volvulus Vasopressin V1 receptor   425 aa 392 aa 21.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.01 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0591 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0591 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.01 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0591 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0591 1 1
Brugia malayi Carboxylesterase family protein 0.0591 1 1
Loa Loa (eye worm) hypothetical protein 0.0591 1 1
Loa Loa (eye worm) carboxylesterase 0.0591 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.01 0 0.5
Onchocerca volvulus 0.01 0 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.01 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0591 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.01 0 0.5
Echinococcus granulosus carboxylesterase 5A 0.0591 1 1
Onchocerca volvulus 0.01 0 0.5
Onchocerca volvulus 0.01 0 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.01 0 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.01 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0591 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0591 1 1
Onchocerca volvulus 0.01 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0591 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 45 nM Inhibition of radioligand [3H]-oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue ChEMBL. 8258821
IC50 (binding) = 45 nM Inhibition of radioligand [3H]-oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue ChEMBL. 8258821
IC50 (binding) > 300 nM Inhibition of radioligand [3H]-AVP binding to the vasopressin V1 receptor in rat liver tissue ChEMBL. 8258821
IC50 (binding) > 300 nM Inhibition of radioligand [3H]-AVP binding to the vasopressin V1 receptor in rat liver tissue ChEMBL. 8258821
IC50 (binding) > 3000 nM Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue ChEMBL. 8258821
IC50 (binding) > 3000 nM Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue ChEMBL. 8258821

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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