Detailed information for compound 1643049

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 356.889 | Formula: C21H25ClN2O
  • H donors: 0 H acceptors: 1 LogP: 4.29 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(Cc1ccc(cc1)Cl)CC1CCN(CC1)C(=O)c1ccccc1
  • InChi: 1S/C21H25ClN2O/c1-23(15-17-7-9-20(22)10-8-17)16-18-11-13-24(14-12-18)21(25)19-5-3-2-4-6-19/h2-10,18H,11-16H2,1H3
  • InChiKey: JGUHHLBDCRMNGG-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 Sigma opioid 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
Leishmania braziliensis 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
Leishmania infantum C-8 sterol isomerase-like protein 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
Trypanosoma brucei 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
Leishmania major C-8 sterol isomerase-like 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
Leishmania mexicana C-8 sterol isomerase-like protein 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
Trypanosoma congolense C-8 sterol isomerase, putative 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 cruzi C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Entamoeba histolytica PH domain containing protein kinase, putative 0.0093 0.1214 0.5363
Schistosoma mansoni serine/threonine-protein kinase 0.0093 0.1214 0.2737
Echinococcus granulosus nervana 2 0.0082 0.0949 0.2141
Trichomonas vaginalis CAMK family protein kinase 0.0222 0.4435 1
Echinococcus granulosus serine threonine protein kinase nrc 0.0085 0.1008 0.2273
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0445 1 1
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0127 0.2057 0.2057
Giardia lamblia Kinase, TTK 0.0222 0.4435 1
Trichomonas vaginalis AGC family protein kinase 0.0135 0.2263 0.5104
Schistosoma mansoni serine/threonine-protein kinase 0.0093 0.1214 0.2737
Loa Loa (eye worm) hypothetical protein 0.0445 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0222 0.4435 1
Echinococcus granulosus serine/threonine protein kinase 0.0093 0.1214 0.2737
Loa Loa (eye worm) AGC/AKT protein kinase 0.0135 0.2263 0.2263
Echinococcus multilocularis nervana 2 0.0082 0.0949 0.2141
Trypanosoma brucei C-8 sterol isomerase, putative 0.0445 1 1
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0085 0.1008 0.5
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0085 0.1008 0.2273
Echinococcus granulosus Glutaredoxin protein 5 0.0082 0.0949 0.2141
Entamoeba histolytica PH domain containing protein kinase, putative 0.0093 0.1214 0.5363
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.0222 0.4435 1
Loa Loa (eye worm) TTK protein kinase 0.0222 0.4435 0.4435
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.0222 0.4435 1
Trichomonas vaginalis AGC family protein kinase 0.0135 0.2263 0.5104
Echinococcus granulosus nervana 2 0.0082 0.0949 0.2141
Toxoplasma gondii AGC kinase 0.0127 0.2057 0.5
Echinococcus multilocularis rac serine:threonine kinase 0.0093 0.1214 0.2737
Echinococcus multilocularis Glutaredoxin protein 5 0.0082 0.0949 0.2141
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0093 0.1214 0.0229
Trypanosoma cruzi Protein kinase B 0.0093 0.1214 0.0229
Trichomonas vaginalis AGC family protein kinase 0.0135 0.2263 0.5104
Brugia malayi p70 ribosomal S6 kinase beta 0.0127 0.2057 0.2057
Entamoeba histolytica protein kinase, putative 0.0135 0.2263 1
Entamoeba histolytica protein kinase, putative 0.0135 0.2263 1
Trichomonas vaginalis AGC family protein kinase 0.0135 0.2263 0.5104
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0082 0.0949 0.2141
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0085 0.1008 0.5
Loa Loa (eye worm) hypothetical protein 0.0227 0.4569 0.4569
Trichomonas vaginalis AGC family protein kinase 0.0135 0.2263 0.5104
Brugia malayi Protein kinase domain containing protein 0.0135 0.2263 0.2263
Entamoeba histolytica protein kinase, putative 0.0127 0.2057 0.909
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0082 0.0949 0.2141
Entamoeba histolytica protein kinase 2, putative 0.0085 0.1008 0.4453
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0085 0.1008 0.2273
Brugia malayi Protein kinase domain containing protein 0.0222 0.4435 0.4435
Echinococcus multilocularis nervana 2 0.0082 0.0949 0.2141
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.0222 0.4435 1
Trichomonas vaginalis AGC family protein kinase 0.0135 0.2263 0.5104
Trichomonas vaginalis AGC family protein kinase 0.0053 0.0206 0.0464
Leishmania major C-8 sterol isomerase-like protein 0.0445 1 0.5
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.0222 0.4435 0.5
Trichomonas vaginalis AGC family protein kinase 0.0135 0.2263 0.5104

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 30.3 nM Displacement of [3H]-pentazocine from sigma 1 opioid receptor in rat liver homogenate by liquid scintillation counting ChEMBL. 24900272

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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