Detailed information for compound 56492

Basic information

Technical information
  • TDR Targets ID: 56492
  • Name: 1-butyl-2-(4,5-dihydro-1H-imidazol-2-yl)-2,3- dihydroindole
  • MW: 243.347 | Formula: C15H21N3
  • H donors: 1 H acceptors: 0 LogP: 2.39 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCN1C(Cc2c1cccc2)C1=NCCN1
  • InChi: 1S/C15H21N3/c1-2-3-10-18-13-7-5-4-6-12(13)11-14(18)15-16-8-9-17-15/h4-7,14H,2-3,8-11H2,1H3,(H,16,17)
  • InChiKey: FWTMUMRNEWYLOY-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-butyl-2-(4,5-dihydro-1H-imidazol-2-yl)indoline
  • 1-butyl-2-(2-imidazolin-2-yl)indoline

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Adrenergic receptor alpha-2 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
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Adrenergic receptor alpha-2   450 aa 473 aa 24.1 %
Onchocerca volvulus Adrenergic receptor alpha-2   450 aa 467 aa 25.1 %
Schistosoma mansoni biogenic amine (5HT) receptor Adrenergic receptor alpha-2   450 aa 433 aa 27.9 %
Echinococcus multilocularis alpha 1A adrenergic receptor Adrenergic receptor alpha-2   450 aa 478 aa 20.7 %
Echinococcus multilocularis neuropeptides capa receptor Adrenergic receptor alpha-2   450 aa 486 aa 20.6 %
Echinococcus granulosus biogenic amine 5HT receptor Adrenergic receptor alpha-2   450 aa 423 aa 31.7 %
Onchocerca volvulus Adrenergic receptor alpha-2   450 aa 420 aa 19.8 %
Echinococcus granulosus alpha 1A adrenergic receptor Adrenergic receptor alpha-2   450 aa 476 aa 21.0 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Adrenergic receptor alpha-2   450 aa 378 aa 20.9 %
Loa Loa (eye worm) TYRA-2 protein Adrenergic receptor alpha-2   450 aa 488 aa 23.8 %
Schistosoma mansoni amine GPCR Adrenergic receptor alpha-2   450 aa 439 aa 29.2 %
Echinococcus multilocularis serotonin receptor Adrenergic receptor alpha-2   450 aa 426 aa 31.9 %
Echinococcus multilocularis fmrfamide receptor Adrenergic receptor alpha-2   450 aa 366 aa 19.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0144 1 1
Echinococcus granulosus endoplasmic reticulum mannosyl oligosaccharide 0.0144 1 1
Trichomonas vaginalis alpha-mannosidase, putative 0.0047 0.2383 0.2383
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0219 0.0219
Brugia malayi Glycosyl hydrolases family 38 protein 0.0047 0.2383 0.2212
Schistosoma mansoni lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1) 0.0086 0.5426 0.5324
Echinococcus multilocularis lysosomal alpha mannosidase 0.0086 0.5426 0.5324
Mycobacterium ulcerans alpha-mannosidase 0.0047 0.2383 0.5
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.002 0.0219 0.0219
Echinococcus multilocularis mannosyl oligosaccharide 1,2 alpha mannosidase 0.0144 1 1
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0144 1 1
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.002 0.0219 0.0219
Trichomonas vaginalis alpha-mannosidase 2c1, putative 0.0047 0.2383 0.2383
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.002 0.0219 0.0219
Loa Loa (eye worm) hypothetical protein 0.002 0.0219 0.0219
Echinococcus multilocularis transfer RNA-Trp 0.0144 1 1
Echinococcus granulosus er degradation enhancing alpha mannosidase 0.002 0.0219 0.0219
Loa Loa (eye worm) hypothetical protein 0.002 0.0219 0.0219
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0219 0.0219
Brugia malayi Glycosyl hydrolases family 38 protein 0.0047 0.2383 0.2212
Brugia malayi lysosomal alpha-mannosidase 0.0047 0.2383 0.2212
Trypanosoma cruzi lysosomal alpha-mannosidase precursor, putative 0.0086 0.5426 1
Schistosoma mansoni lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1) 0.003 0.1038 0.0837
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.002 0.0219 0.0219
Echinococcus granulosus er degradation enhancing alpha mannosidase 0.002 0.0219 0.0219
Loa Loa (eye worm) hypothetical protein 0.0047 0.2383 0.2383
Trichomonas vaginalis Mannosyl-oligosaccharide alpha-1,2-mannosidase isoform, putative 0.002 0.0219 0.0219
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0144 1 1
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0219 0.0219
Onchocerca volvulus 0.0047 0.2383 0.5
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0219 0.0219
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0144 1 1
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0144 1 1
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.002 0.0219 0.0219
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0144 1 1
Schistosoma mansoni mannosyl-oligosaccharide alpha-12-mannosidase 0.0144 1 1
Brugia malayi Glycosyl hydrolases family 38 protein 0.0047 0.2383 0.2212
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0144 1 1
Trypanosoma brucei lysosomal alpha-mannosidase precursor, putative 0.0086 0.5426 1
Trichomonas vaginalis conserved hypothetical protein 0.0144 1 1
Echinococcus granulosus er degradation enhancer mannosidase alpha 0.002 0.0219 0.0219
Echinococcus granulosus er degradation enhancing alpha mannosidase 0.002 0.0219 0.0219
Echinococcus granulosus mannosyl oligosaccharide 12 alpha mannosidase 0.0144 1 1
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.002 0.0219 0.0219
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0219 0.0219
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0144 1 1
Loa Loa (eye worm) mannosidase 0.0144 1 1
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0144 1 1
Schistosoma mansoni lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1) 0.0047 0.2383 0.2212
Loa Loa (eye worm) glycosyl hydrolase family 38 protein 0.0047 0.2383 0.2383
Echinococcus multilocularis endoplasmic reticulum mannosyl oligosaccharide 0.0144 1 1
Loa Loa (eye worm) hypothetical protein 0.0124 0.8436 0.8436
Loa Loa (eye worm) hypothetical protein 0.0144 1 1
Trypanosoma cruzi lysosomal alpha-mannosidase precursor, putative 0.0086 0.5426 1
Trichomonas vaginalis Mannosyl-oligosaccharide 1,2-alpha-mannosidase IA, putative 0.002 0.0219 0.0219
Loa Loa (eye worm) hypothetical protein 0.002 0.0219 0.0219
Loa Loa (eye worm) hypothetical protein 0.002 0.0219 0.0219
Trypanosoma brucei lysosomal alpha-mannosidase precursor, putative 0.0072 0.4307 0.785
Loa Loa (eye worm) hypothetical protein 0.003 0.1038 0.1038
Loa Loa (eye worm) hypothetical protein 0.002 0.0219 0.0219
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0144 1 1
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0144 1 1
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0144 1 1
Schistosoma mansoni mannosidase alpha class 2a 0.0047 0.2383 0.2212
Onchocerca volvulus 0.0047 0.2383 0.5
Echinococcus multilocularis alpha mannosidase 2 0.0047 0.2383 0.2212
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0144 1 1
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0219 0.0219
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0219 0.0219
Loa Loa (eye worm) hypothetical protein 0.0047 0.2383 0.2383
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0144 1 1
Echinococcus granulosus lysosomal alpha mannosidase 0.0086 0.5426 0.5426
Loa Loa (eye worm) hypothetical protein 0.0069 0.4081 0.4081

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 4 mg kg-1 Antagonistic activity against clonidine-induced antinociception in mouse after po administration ChEMBL. 2887657
ED50 (functional) = 4 mg kg-1 Antagonistic activity against clonidine-induced antinociception in mouse after po administration ChEMBL. 2887657
Kd (functional) = 8.8 Alpha-2 adrenergic receptor antagonistic activity in rat vas deferens vs clonidine ChEMBL. 2887657
Ki (binding) = 3.5 nM Binding affinity against alpha-2 adrenergic receptor was determined by the displacement of [3H]-clonidine from rat brain cortical membranes ChEMBL. 2887657
Ki (binding) = 3.5 nM Binding affinity against alpha-2 adrenergic receptor was determined by the displacement of [3H]-clonidine from rat brain cortical membranes ChEMBL. 2887657
pA2 (functional) = 8.8 Alpha-2 adrenergic receptor antagonistic activity in rat vas deferens vs clonidine ChEMBL. 2887657

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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