Detailed information for compound 222027

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 477.658 | Formula: C29H35NO3S
  • H donors: 1 H acceptors: 3 LogP: 5.32 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=S(=O)(N1CCC2(CC1)C=Cc1c2cccc1)C[C@@]12CCC(C1(C)C)C[C@]2(O)c1ccccc1
  • InChi: 1S/C29H35NO3S/c1-26(2)24-13-15-28(26,29(31,20-24)23-9-4-3-5-10-23)21-34(32,33)30-18-16-27(17-19-30)14-12-22-8-6-7-11-25(22)27/h3-12,14,24,31H,13,15-21H2,1-2H3/t24?,28-,29-/m0/s1
  • InChiKey: CIXYXEJAJRKIDO-UTARDKEYSA-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 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 neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.9 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Oxytocin receptor   388 aa 327 aa 19.3 %
Echinococcus multilocularis neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.6 %
Onchocerca volvulus Vasopressin receptor   425 aa 392 aa 21.9 %
Echinococcus granulosus allatostatin A receptor Oxytocin receptor   388 aa 313 aa 23.6 %
Loa Loa (eye worm) hypothetical protein Vasopressin receptor   425 aa 370 aa 24.3 %
Schistosoma mansoni biogenic amine (5HT) receptor Vasopressin receptor   425 aa 355 aa 26.2 %
Echinococcus granulosus orexin receptor type 2 Oxytocin receptor   388 aa 338 aa 24.3 %
Onchocerca volvulus Oxytocin receptor   388 aa 327 aa 23.9 %
Onchocerca volvulus Phospholipase d-related homolog Oxytocin receptor   388 aa 330 aa 20.0 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Oxytocin receptor   388 aa 349 aa 22.9 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Oxytocin receptor   388 aa 323 aa 21.7 %
Echinococcus multilocularis orexin receptor type 2 Oxytocin receptor   388 aa 332 aa 23.2 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Oxytocin receptor   388 aa 346 aa 24.0 %
Echinococcus multilocularis allatostatin A receptor Oxytocin receptor   388 aa 311 aa 21.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0784 1 0.5
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0784 1 0.5
Leishmania major fk506-binding protein 1-like protein 0.0784 1 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0784 1 0.5
Trichomonas vaginalis fk506-binding protein, putative 0.0784 1 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0784 1 0.5
Trichomonas vaginalis immunophilin, putative 0.0784 1 0.5
Echinococcus multilocularis fk506 binding protein 0.0784 1 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0784 1 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0784 1 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0784 1 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0784 1 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0784 1 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0784 1 0.5
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0784 1 0.5
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0784 1 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0784 1 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0784 1 0.5
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0784 1 0.5
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0784 1 0.5
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0784 1 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0784 1 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0784 1 0.5
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0784 1 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0784 1 0.5
Schistosoma mansoni immunophilin 0.0784 1 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0784 1 0.5
Leishmania major peptidylprolyl isomerase-like protein 0.0784 1 0.5
Loa Loa (eye worm) FKBP5 protein 0.0784 1 1
Schistosoma mansoni immunophilin 0.0784 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.46 uM Half-maximal inhibition of binding of [3H]-Oxytocin to OT receptor in rat uterine tissue ChEMBL. 1331449
IC50 (binding) = 0.46 uM Half-maximal inhibition of binding of [3H]-Oxytocin to OT receptor in rat uterine tissue ChEMBL. 1331449
IC50 (binding) = 10 uM Half-maximal inhibition of binding of [3H]-vasopressin to vaspressin receptor 1 in rat liver ChEMBL. 1331449
IC50 (binding) > 10 uM Half-maximal inhibition of binding of [3H]- vasopressin to the vasopressin receptor 2 in rat kidney ChEMBL. 1331449
IC50 (binding) = 10 uM Half-maximal inhibition of binding of [3H]-vasopressin to vaspressin receptor 1 in rat liver ChEMBL. 1331449
IC50 (binding) > 10 uM Half-maximal inhibition of binding of [3H]- vasopressin to the vasopressin receptor 2 in rat kidney ChEMBL. 1331449

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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