Detailed information for compound 165220

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 246.735 | Formula: C14H15ClN2
  • H donors: 1 H acceptors: 0 LogP: 2.89 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CC(=CCC1)c1c[nH]c2c1cc(Cl)cc2
  • InChi: 1S/C14H15ClN2/c1-17-6-2-3-10(9-17)13-8-16-14-5-4-11(15)7-12(13)14/h3-5,7-8,16H,2,6,9H2,1H3
  • InChiKey: JWABNQLIPLHIJL-UHFFFAOYSA-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 Serotonin 2 (5-HT2) receptor Starlite/ChEMBL No references
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 426 aa 29.6 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Serotonin 1a (5-HT1a) receptor   422 aa 350 aa 20.6 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
Echinococcus granulosus orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.0 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 390 aa 33.6 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 407 aa 23.3 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 24.3 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 436 aa 23.9 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 417 aa 21.1 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1a (5-HT1a) receptor   422 aa 430 aa 20.0 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 433 aa 22.4 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1a (5-HT1a) receptor   422 aa 383 aa 30.5 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 1a (5-HT1a) receptor   422 aa 448 aa 29.7 %
Echinococcus granulosus alpha 1A adrenergic receptor Serotonin 1a (5-HT1a) receptor   422 aa 452 aa 21.0 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.6 %
Loa Loa (eye worm) hypothetical protein Serotonin 1a (5-HT1a) receptor   422 aa 388 aa 26.5 %
Schistosoma japonicum Octopamine receptor 1, putative Serotonin 1a (5-HT1a) receptor   422 aa 424 aa 24.3 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Serotonin 1a (5-HT1a) receptor   422 aa 477 aa 24.3 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.4 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Serotonin 1a (5-HT1a) receptor   422 aa 410 aa 27.8 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.2 %
Loa Loa (eye worm) TYRA-2 protein Serotonin 1a (5-HT1a) receptor   422 aa 491 aa 27.3 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 1a (5-HT1a) receptor   422 aa 444 aa 29.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus biogenic amine 5HT receptor 0.0156 0.309 0.2756
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0154 0.303 0.2317
Trichomonas vaginalis glucosylceramidase, putative 0.0175 0.3753 0.3935
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0253 0.6465 0.4929
Trichomonas vaginalis glucosylceramidase, putative 0.0166 0.3443 0.3241
Trichomonas vaginalis alpha-glucosidase, putative 0.0154 0.303 0.2317
Trichomonas vaginalis glucosylceramidase, putative 0.0166 0.3443 0.3241
Trichomonas vaginalis glucosylceramidase, putative 0.0253 0.6465 1
Echinococcus granulosus non lysosomal glucosylceramidase 0.0204 0.476 0.4507
Trichomonas vaginalis glucosylceramidase, putative 0.0253 0.6465 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.2495 0.005
Trichomonas vaginalis alpha-glucosidase, putative 0.0154 0.303 0.2317
Echinococcus multilocularis serotonin receptor 0.0156 0.309 0.2756
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0154 0.303 1
Echinococcus granulosus beta galactosidase 0.0139 0.2495 0.2133
Schistosoma mansoni alpha-glucosidase 0.029 0.7766 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0354 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0156 0.309 0.3599
Schistosoma mansoni alpha glucosidase 0.0154 0.303 0.3517
Echinococcus granulosus bile acid beta glucosidase 0.0204 0.476 0.4507
Loa Loa (eye worm) hypothetical protein 0.0156 0.309 0.0838
Brugia malayi Ceramide glucosyltransferase 0.0233 0.5794 0.3966
Loa Loa (eye worm) ceramide glucosyltransferase 0.0233 0.5794 0.4424
Loa Loa (eye worm) hypothetical protein 0.0156 0.309 0.0838
Giardia lamblia Ceramide glucosyltransferase 0.0106 0.1356 0.5
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0154 0.303 0.2317
Schistosoma mansoni beta-galactosidase 0.0139 0.2495 0.2785
Trypanosoma cruzi hypothetical protein, conserved 0.0154 0.303 1
Echinococcus multilocularis ceramide glucosyltransferase 0.0233 0.5794 0.5591
Trypanosoma cruzi hypothetical protein, conserved 0.0154 0.303 1
Echinococcus multilocularis bile acid beta glucosidase 0.0204 0.476 0.4507
Trypanosoma brucei lysosomal alpha-mannosidase precursor, putative 0.008 0.0461 0.152
Trichomonas vaginalis glucosylceramidase, putative 0.0253 0.6465 1
Schistosoma mansoni bile acid beta-glucosidase-related 0.0204 0.476 0.5885
Trichomonas vaginalis glucosylceramidase, putative 0.0253 0.6465 1
Schistosoma mansoni ceramide glucosyltransferase 0.0233 0.5794 0.7301
Echinococcus multilocularis serotonin receptor 0.0156 0.309 0.2756
Schistosoma mansoni ceramide glucosyltransferase 0.0233 0.5794 0.7301
Echinococcus multilocularis neutral alpha glucosidase AB 0.0154 0.303 0.2693
Trichomonas vaginalis glucosylceramidase, putative 0.0166 0.3443 0.3241
Echinococcus granulosus neutral alpha glucosidase AB 0.0154 0.303 0.2693
Trypanosoma brucei glucosidase, putative 0.0154 0.303 1
Echinococcus multilocularis non lysosomal glucosylceramidase 0.0204 0.476 0.4507
Trichomonas vaginalis glucosylceramidase, putative 0.0253 0.6465 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0154 0.303 0.2317
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.0233 0.5794 0.9875
Trichomonas vaginalis alpha-glucosidase, putative 0.0154 0.303 0.2317
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0154 0.303 0.5
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0253 0.6465 0.5313
Onchocerca volvulus 0.0234 0.5824 1
Trichomonas vaginalis glucosylceramidase, putative 0.0175 0.3753 0.3935
Echinococcus granulosus ceramide glucosyltransferase 0.0233 0.5794 0.5591
Echinococcus multilocularis beta galactosidase 0.0139 0.2495 0.2133
Echinococcus multilocularis lysosomal alpha glucosidase 0.0354 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0253 0.6465 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0154 0.303 0.2317
Echinococcus granulosus lysosomal alpha glucosidase 0.0354 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0166 0.3443 0.3241
Trichomonas vaginalis alpha-glucosidase, putative 0.0154 0.303 0.2317
Leishmania major alpha glucosidase II subunit, putative 0.0154 0.303 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0354 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0166 0.3443 0.3241
Schistosoma mansoni bile acid beta-glucosidase-related 0.0204 0.476 0.5885
Trichomonas vaginalis glucosylceramidase, putative 0.0166 0.3443 0.3241
Schistosoma mansoni alpha-glucosidase 0.029 0.7766 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0154 0.303 0.0759
Loa Loa (eye worm) hypothetical protein 0.0139 0.2495 0.005
Trichomonas vaginalis glucosylceramidase, putative 0.0166 0.3443 0.3241

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 107 nM Binding affinity to 5-hydroxytryptamine 2 receptor using [3H]-ketanserin radioligand assay. ChEMBL. No reference
Ki (binding) = 107 nM Binding affinity to 5-hydroxytryptamine 2 receptor using [3H]-ketanserin radioligand assay. ChEMBL. No reference
Ki (binding) = 113 nM Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT radioligand assay. ChEMBL. No reference
Ki (binding) = 113 nM Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT radioligand assay. ChEMBL. No reference

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

No literature references available for this target.

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