Detailed information for compound 223457

Basic information

Technical information
  • TDR Targets ID: 223457
  • 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]-2-(3-methylimidaz ol-4-yl)acetamide
  • MW: 524.718 | Formula: C29H40N4O3S
  • H donors: 1 H acceptors: 4 LogP: 3.8 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Cc1cncn1C)N[C@H]1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)N1CCC2(CC1)CCc1c2cccc1)(C)C
  • InChi: 1S/C29H40N4O3S/c1-27(2)22-9-11-29(27,25(16-22)31-26(34)17-23-18-30-20-32(23)3)19-37(35,36)33-14-12-28(13-15-33)10-8-21-6-4-5-7-24(21)28/h4-7,18,20,22,25H,8-17,19H2,1-3H3,(H,31,34)/t22-,25+,29-/m1/s1
  • InChiKey: VQHADWSLWDMKIU-NUJSINJASA-N  


Substructure search Similarity search

Network

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Synonyms

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

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Oxytocin receptor Starlite/ChEMBL References
Rattus norvegicus Vasopressin V2 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 multilocularis allatostatin A receptor Oxytocin receptor   388 aa 311 aa 21.9 %
Echinococcus granulosus neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.9 %
Onchocerca volvulus Vasopressin V1 receptor   425 aa 392 aa 21.9 %
Echinococcus granulosus thyrotropin releasing hormone receptor Vasopressin V2 receptor   371 aa 310 aa 20.3 %
Loa Loa (eye worm) hypothetical protein Vasopressin V1 receptor   425 aa 370 aa 24.3 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Vasopressin V2 receptor   371 aa 314 aa 21.3 %
Echinococcus multilocularis neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.6 %
Echinococcus multilocularis orexin receptor type 2 Oxytocin receptor   388 aa 332 aa 23.2 %
Brugia malayi GnHR receptor homolog Vasopressin V2 receptor   371 aa 304 aa 22.4 %
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 %
Onchocerca volvulus Vasopressin V2 receptor   371 aa 315 aa 22.5 %
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 %
Schistosoma mansoni biogenic amine (5HT) receptor Vasopressin V2 receptor   371 aa 357 aa 21.6 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Oxytocin receptor   388 aa 349 aa 22.9 %
Onchocerca volvulus Oxytocin receptor   388 aa 327 aa 23.9 %
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 mansoni biogenic amine (octopamine/dopamine) receptor Vasopressin V2 receptor   371 aa 382 aa 22.5 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Oxytocin receptor   388 aa 323 aa 21.7 %
Echinococcus granulosus allatostatin A receptor Oxytocin receptor   388 aa 313 aa 23.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus lamin 0.0026 0.0436 0.0422
Echinococcus multilocularis lamin 0.0026 0.0436 0.0422
Echinococcus granulosus lamin dm0 0.0026 0.0436 0.0422
Loa Loa (eye worm) hypothetical protein 0.0135 0.3817 0.3817
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0436 0.1006
Echinococcus multilocularis importin subunit beta 1 0.0031 0.0594 0.058
Schistosoma mansoni thyroid hormone receptor 0.0133 0.373 0.3444
Echinococcus multilocularis homeobox 0.013 0.3645 0.3635
Schistosoma mansoni hypothetical protein 0.0123 0.3424 0.3124
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0123 0.3424 0.3415
Brugia malayi hypothetical protein 0.0035 0.0708 0.173
Echinococcus multilocularis musashi 0.0026 0.0436 0.0422
Echinococcus multilocularis 1 acyl sn glycerol 3 phosphate acyltransferase 0.0135 0.3817 0.3808
Echinococcus granulosus 1 acyl sn glycerol 3 phosphate acyltransferase 0.0135 0.3817 0.3808
Entamoeba histolytica hypothetical protein 0.0035 0.0708 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0421 0.0421
Echinococcus multilocularis 1 acyl sn glycerol 3 phosphate acyltransferase 0.0135 0.3817 0.3808
Loa Loa (eye worm) acyltransferase 0.0135 0.3817 0.3817
Toxoplasma gondii acyltransferase domain-containing protein 0.0135 0.3817 1
Toxoplasma gondii acyltransferase domain-containing protein 0.0135 0.3817 1
Entamoeba histolytica hypothetical protein 0.0035 0.0708 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.041 0.5
Brugia malayi intermediate filament protein 0.0026 0.0436 0.1006
Schistosoma mansoni hypothetical protein 0.0335 1 1
Echinococcus multilocularis Phospholipid glycerol acyltransferase 0.0135 0.3817 0.3808
Loa Loa (eye worm) hypothetical protein 0.013 0.3645 0.3645
Brugia malayi Importin beta-1 subunit 0.0031 0.0594 0.1425
Wolbachia endosymbiont of Brugia malayi 1-acyl-sn-glycerol-3-phosphate acyltransferase 0.0135 0.3817 0.5
Schistosoma mansoni thyroid hormone receptor 0.0133 0.373 0.3444
Schistosoma mansoni importin beta-1 0.0031 0.0594 0.0165
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0058 0.0058
Chlamydia trachomatis glycerol-3-phosphate acyltransferase 0.0135 0.3817 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.0708 1
Schistosoma mansoni 1-acyl-sn-glycerol-3-phosphate o-acyltransferase 0.0135 0.3817 0.3535
Trypanosoma brucei 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0135 0.3817 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.041 0.5
Onchocerca volvulus 0.0026 0.0436 0.5
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0436 0.0436
Echinococcus granulosus importin subunit beta 1 0.0031 0.0594 0.058
Schistosoma mansoni hypothetical protein 0.0035 0.0708 0.0285
Treponema pallidum lysophosphatidic acid acyltransferase 0.0135 0.3817 0.5
Echinococcus granulosus intermediate filament protein 0.0026 0.0436 0.0422
Trichomonas vaginalis importin beta-1, putative 0.0025 0.041 0.5
Mycobacterium tuberculosis 1-acylglycerol-3-phosphate O-acyltransferase 0.0135 0.3817 1
Plasmodium vivax 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0135 0.3817 1
Onchocerca volvulus 0.0026 0.0436 0.5
Mycobacterium leprae POSSIBLE TRANSMEMBRANE PHOSPHOLIPID BIOSYNTHESIS BIFUNCTIONAL ENZYME PLSC: PUTATIVE L-3-PHOSPHOSERINE PHOSPHATASE (O-PHOSPHOSERI 0.0135 0.3817 0.5
Plasmodium falciparum 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0135 0.3817 1
Entamoeba histolytica hypothetical protein 0.0035 0.0708 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0133 0.373 0.372
Mycobacterium ulcerans bifunctional transmembrane phospholipid biosynthesis enzyme PlsC 0.0135 0.3817 0.5
Echinococcus granulosus 1 acyl sn glycerol 3 phosphate acyltransferase 0.0135 0.3817 0.3808
Trypanosoma cruzi 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0135 0.3817 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0594 0.0594
Loa Loa (eye worm) hypothetical protein 0.0013 0.0015 0.0015
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0335 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0708 0.0695
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0708 0.0695
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0123 0.3424 0.3415
Echinococcus multilocularis lamin dm0 0.0026 0.0436 0.0422
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0436 0.0436
Echinococcus multilocularis snurportin 1 0.0335 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0708 0.0285
Echinococcus granulosus Msx-like 0.013 0.3645 0.3635
Brugia malayi Acyltransferase family protein 0.0135 0.3817 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.3817 0.3817
Leishmania major 1-acyl-sn-glycerol-3-phosphateacyltransferase-like protein, putative 0.0135 0.3817 1
Mycobacterium ulcerans 1-acylglycerol-3-phosphate O-acyltransferase 0.0135 0.3817 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0436 0.0436
Brugia malayi RNA, U transporter 1 0.0089 0.2386 0.6193
Schistosoma mansoni transcription factor 0.013 0.3645 0.3355
Echinococcus granulosus Phospholipid glycerol acyltransferase 0.0135 0.3817 0.3808

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 48 nM Inhibition of radioligand [3H]-oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue ChEMBL. 8258821
IC50 (binding) = 48 nM Inhibition of radioligand [3H]-oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue ChEMBL. 8258821
IC50 (binding) = 2900 nM Inhibition of radioligand [3H]-AVP binding to the vasopressin V1 receptor in rat liver tissue ChEMBL. 8258821
IC50 (binding) = 2900 nM Inhibition of radioligand [3H]-AVP binding to the vasopressin V1 receptor in rat liver tissue ChEMBL. 8258821
IC50 (binding) = 7500 nM Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue ChEMBL. 8258821
IC50 (binding) = 7500 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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