Detailed information for compound 224842

Basic information

Technical information
  • TDR Targets ID: 224842
  • Name: N-[(1S,4R,6S)-7,7-dimethyl-1-(spiro[1,2-dihyd roindene-3,4'-piperidine]-1'-ylsulfonylmethyl )-6-bicyclo[2.2.1]heptanyl]acetamide
  • MW: 444.63 | Formula: C25H36N2O3S
  • H donors: 1 H acceptors: 3 LogP: 4.08 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)N[C@H]1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)N1CCC2(CC1)CCc1c2cccc1)(C)C
  • InChi: 1S/C25H36N2O3S/c1-18(28)26-22-16-20-9-11-25(22,23(20,2)3)17-31(29,30)27-14-12-24(13-15-27)10-8-19-6-4-5-7-21(19)24/h4-7,20,22H,8-17H2,1-3H3,(H,26,28)/t20-,22+,25-/m1/s1
  • InChiKey: ZLUILTZQJPVJRD-JLRUASKGSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[indane-1,4'-piperidine]-1'-ylsulfonylmethyl)norbornan-2-yl]acetamide
  • N-[(1S,2S,4R)-7,7-dimethyl-1-(1'-spiro[indane-1,4'-piperidine]ylsulfonylmethyl)-2-norbornanyl]acetamide
  • N-[(1S,4R,6S)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-6-bicyclo[2.2.1]heptanyl]ethanamide

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

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 Phospholipase d-related homolog Oxytocin receptor   388 aa 330 aa 20.0 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Oxytocin receptor   388 aa 327 aa 19.3 %
Echinococcus multilocularis orexin receptor type 2 Oxytocin receptor   388 aa 332 aa 23.2 %
Echinococcus granulosus orexin receptor type 2 Oxytocin receptor   388 aa 338 aa 24.3 %
Loa Loa (eye worm) hypothetical protein Vasopressin V1 receptor   425 aa 370 aa 24.3 %
Onchocerca volvulus Oxytocin receptor   388 aa 327 aa 23.9 %
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 %
Schistosoma mansoni biogenic amine (5HT) receptor Vasopressin V1 receptor   425 aa 355 aa 26.2 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Oxytocin receptor   388 aa 323 aa 21.7 %
Echinococcus multilocularis neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.6 %
Onchocerca volvulus Vasopressin V1 receptor   425 aa 392 aa 21.9 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Oxytocin receptor   388 aa 349 aa 22.9 %
Echinococcus granulosus neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) glutathione reductase 0.039 0.5 0.5
Leishmania major trypanothione reductase 0.039 0.5 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.039 0.5 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.039 0.5 0.5
Plasmodium falciparum thioredoxin reductase 0.039 0.5 0.5
Toxoplasma gondii thioredoxin reductase 0.039 0.5 0.5
Brugia malayi Thioredoxin reductase 0.039 0.5 0.5
Plasmodium falciparum glutathione reductase 0.039 0.5 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.039 0.5 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.039 0.5 0.5
Plasmodium vivax thioredoxin reductase, putative 0.039 0.5 0.5
Loa Loa (eye worm) thioredoxin reductase 0.039 0.5 0.5
Plasmodium vivax glutathione reductase, putative 0.039 0.5 0.5
Trypanosoma brucei trypanothione reductase 0.039 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 390 nM Inhibition of radioligand [3H]-oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue ChEMBL. 8258821
IC50 (binding) = 390 nM Inhibition of radioligand [3H]-oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue ChEMBL. 8258821
IC50 (binding) = 7600 nM Inhibition of radioligand [3H]-AVP binding to the vasopressin V1 receptor in rat liver tissue ChEMBL. 8258821
IC50 (binding) = 7600 nM Inhibition of radioligand [3H]-AVP binding to the vasopressin V1 receptor in rat liver tissue ChEMBL. 8258821
IC50 (binding) = 26000 nM Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue ChEMBL. 8258821
IC50 (binding) = 26000 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.