Detailed information for compound 221665

Basic information

Technical information
  • TDR Targets ID: 221665
  • Name: 4-[2-[1-(cyclopropylmethyl)piperidin-4-yl]ace tyl]benzonitrile
  • MW: 282.38 | Formula: C18H22N2O
  • H donors: 0 H acceptors: 2 LogP: 2.79 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)C(=O)CC1CCN(CC1)CC1CC1
  • InChi: 1S/C18H22N2O/c19-12-15-3-5-17(6-4-15)18(21)11-14-7-9-20(10-8-14)13-16-1-2-16/h3-6,14,16H,1-2,7-11,13H2
  • InChiKey: PEWGDLTXNPKKLN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[2-[1-(cyclopropylmethyl)-4-piperidyl]acetyl]benzonitrile
  • 4-[2-[1-(cyclopropylmethyl)-4-piperidinyl]-1-oxoethyl]benzonitrile
  • 4-[2-[1-(cyclopropylmethyl)piperidin-4-yl]ethanoyl]benzenecarbonitrile
  • 4-[2-[1-(cyclopropylmethyl)piperidin-4-yl]ethanoyl]benzonitrile

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens sigma non-opioid intracellular receptor 1 Starlite/ChEMBL References
Bos taurus Dopamine D2 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania braziliensis C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania infantum C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania major C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania mexicana C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania donovani C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma cruzi C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei gambiense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Brugia malayi ERG2 and Sigma1 receptor like protein Get druggable targets OG5_131051 All targets in OG5_131051
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 493 aa 26.8 %
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 455 aa 29.5 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D2 receptor   444 aa 438 aa 29.9 %
Echinococcus granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 430 aa 30.5 %
Onchocerca volvulus Dopamine D2 receptor   444 aa 464 aa 27.4 %
Onchocerca volvulus Dopamine D2 receptor   444 aa 417 aa 23.3 %
Echinococcus granulosus g protein coupled receptor Dopamine D2 receptor   444 aa 457 aa 21.7 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D2 receptor   444 aa 464 aa 29.3 %
Echinococcus granulosus alpha 1A adrenergic receptor Dopamine D2 receptor   444 aa 466 aa 20.2 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 28.7 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Dopamine D2 receptor   444 aa 386 aa 19.9 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D2 receptor   444 aa 432 aa 30.6 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 489 aa 24.5 %
Echinococcus multilocularis g protein coupled receptor Dopamine D2 receptor   444 aa 465 aa 21.7 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 479 aa 22.8 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 446 aa 31.8 %
Schistosoma mansoni amine GPCR Dopamine D2 receptor   444 aa 424 aa 32.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0014 0.0107
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0345 0.1004 0.0971
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0168 0.0407 0.3038
Loa Loa (eye worm) hypothetical protein 0.0445 0.1339 1
Mycobacterium ulcerans penicillin-binding lipoprotein 0.2975 0.9861 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0014 0.0107
Echinococcus granulosus lysosomal alpha glucosidase 0.0168 0.0407 1
Brugia malayi follicle stimulating hormone receptor 0.0242 0.0655 0.4891
Loa Loa (eye worm) hypothetical protein 0.0227 0.0607 0.4531
Loa Loa (eye worm) hypothetical protein 0.0051 0.0014 0.0107
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.2975 0.9861 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0168 0.0407 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.0052 0.1278
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0052 0.1585
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0014 0.0107
Treponema pallidum penicillin-binding protein (pbp-1) 0.3017 1 1
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.2015 0.6627 0.6703
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.2975 0.9861 1
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.2015 0.6627 0.6348
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.3017 1 0.5
Schistosoma mansoni alpha-glucosidase 0.0145 0.0328 1
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0345 0.1004 0.0971
Leishmania major C-8 sterol isomerase-like protein 0.0445 0.1339 1
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0445 0.1339 1
Treponema pallidum penicillin-binding protein (pbp-3) 0.1347 0.4378 0.375
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0445 0.1339 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0168 0.0407 0.3038
Echinococcus multilocularis lysosomal alpha glucosidase 0.0168 0.0407 1
Mycobacterium ulcerans penicillin-binding protein PbpA 0.2015 0.6627 0.6703
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0345 0.1004 0.0971
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0052 0.1585
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.0052 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.0445 0.1339 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.0052 0.1278
Onchocerca volvulus 0.0097 0.0168 0.5
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0242 0.0655 0.4891
Trichomonas vaginalis conserved hypothetical protein 0.0345 0.1004 0.5
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1347 0.4378 0.441
Schistosoma mansoni alpha-glucosidase 0.0145 0.0328 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 10 nM Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]- haloperidol ChEMBL. 7902869
Ki (binding) = 10 nM Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]- haloperidol ChEMBL. 7902869
Ki (binding) > 1000 nM Binding affinity against Dopamine receptor D2 in bovine striatal homogenate using 200 pM [3H]- spiperone and 250 nM unlabeled ketanserin ChEMBL. 7902869
Ki (binding) > 1000 nM Binding affinity against Dopamine receptor D2 in bovine striatal homogenate using 200 pM [3H]- spiperone and 250 nM unlabeled ketanserin ChEMBL. 7902869

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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