Detailed information for compound 1768651

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 354.418 | Formula: C21H23FN2O2
  • H donors: 1 H acceptors: 3 LogP: 2.57 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1cncc(c1)F
  • InChi: 1S/C21H23FN2O2/c22-18-9-17(12-23-13-18)21(26)14-5-7-24(8-6-14)19-10-15-3-1-2-4-16(15)11-20(19)25/h1-4,9,12-14,19-20,25H,5-8,10-11H2/t19-,20-/m1/s1
  • InChiKey: HOTVFJCXEBPMNH-WOJBJXKFSA-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
Cavia porcellus Sigma-1 receptor Starlite/ChEMBL References
Homo sapiens solute carrier family 18 (vesicular acetylcholine transporter), member 3 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
Schistosoma mansoni vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Loa Loa (eye worm) hypothetical 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
Onchocerca volvulus Vesicular acetylcholine transporter homolog Get druggable targets OG5_133283 All targets in OG5_133283
Candida albicans sterol C8-C7 isomerase 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
Echinococcus granulosus vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Trypanosoma cruzi 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
Brugia malayi ERG2 and Sigma1 receptor 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
Leishmania mexicana C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Brugia malayi vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Echinococcus multilocularis vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
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
Schistosoma japonicum ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative Get druggable targets OG5_133283 All targets in OG5_133283
Trypanosoma brucei C-8 sterol isomerase, putative 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
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Abnormal catecholamine distribution protein 1 solute carrier family 18 (vesicular acetylcholine transporter), member 3 532 aa 504 aa 34.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0445 0.034 0.051
Echinococcus multilocularis nervana 2 0.4227 0.6264 0.9454
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.2204 0.3096 0.3096
Leishmania major C-8 sterol isomerase-like protein 0.0445 0.034 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0445 0.034 0.0338
Echinococcus granulosus Glutaredoxin protein 5 0.4227 0.6264 0.9454
Trichomonas vaginalis AGC family protein kinase 0.2204 0.3096 0.3094
Trichomonas vaginalis AGC family protein kinase 0.6612 1 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.4227 0.6264 0.9454
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.4275 0.6339 1
Echinococcus granulosus serine:threonine protein kinase N2 0.2204 0.3096 0.4624
Trichomonas vaginalis AGC family protein kinase 0.6612 1 1
Entamoeba histolytica protein kinase, putative 0.6431 0.9716 0.9716
Echinococcus multilocularis nervana 2 0.4227 0.6264 0.9454
Entamoeba histolytica protein kinase, putative 0.6612 1 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.4275 0.6339 0.9567
Brugia malayi protein kinase C II. 0.2204 0.3096 0.3052
Loa Loa (eye worm) hypothetical protein 0.2204 0.3096 0.3096
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.2204 0.3096 0.3096
Schistosoma mansoni serine/threonine-protein kinase 0.4456 0.6623 1
Echinococcus multilocularis serine:threonine protein kinase 38 0.2204 0.3096 0.4624
Echinococcus multilocularis Protein kinase C, brain isozyme 0.2204 0.3096 0.4624
Trypanosoma cruzi rac serine-threonine kinase, putative 0.4275 0.6339 0.9571
Loa Loa (eye worm) hypothetical protein 0.0445 0.034 0.034
Trypanosoma brucei rac serine-threonine kinase, putative 0.6612 1 1
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.2204 0.3096 0.4624
Echinococcus granulosus serine/threonine protein kinase 0.4456 0.6623 1
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.4275 0.6339 0.9567
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.2204 0.3096 0.4624
Schistosoma mansoni serine/threonine kinase 0.2204 0.3096 0.4624
Schistosoma mansoni serine/threonine protein kinase 0.2204 0.3096 0.4624
Trichomonas vaginalis AGC family protein kinase 0.6612 1 1
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0267 0.0062 0.5
Entamoeba histolytica protein kinase 2, putative 0.4275 0.6339 0.6338
Echinococcus granulosus NDR protein kinase 0.2204 0.3096 0.4624
Schistosoma mansoni serine/threonine protein kinase 0.2204 0.3096 0.4624
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.2204 0.3096 0.4624
Schistosoma mansoni serine/threonine protein kinase 0.2204 0.3096 0.4624
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.2204 0.3096 0.4624
Entamoeba histolytica PH domain containing protein kinase, putative 0.4456 0.6623 0.6622
Echinococcus multilocularis serine threonine protein kinase 0.2204 0.3096 0.4624
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0267 0.0062 0.0062
Trichomonas vaginalis AGC family protein kinase 0.6612 1 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.2204 0.3096 0.4624
Loa Loa (eye worm) AGC/PKN protein kinase 0.2204 0.3096 0.3096
Schistosoma mansoni serine/threonine protein kinase 0.2204 0.3096 0.4624
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.2204 0.3096 0.4624
Giardia lamblia Kinase, AGC PKA 0.4275 0.6339 0.5
Entamoeba histolytica protein kinase, putative 0.6612 1 1
Echinococcus multilocularis rac serine:threonine kinase 0.4456 0.6623 1
Trichomonas vaginalis AGC family protein kinase 0.6612 1 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.4456 0.6623 0.6622
Toxoplasma gondii AGC kinase 0.6431 0.9716 1
Trichomonas vaginalis AGC family protein kinase 0.2204 0.3096 0.3094
Trichomonas vaginalis AGC family protein kinase 0.2385 0.338 0.3378
Brugia malayi Protein kinase domain containing protein 0.2204 0.3096 0.3052
Loa Loa (eye worm) AGC/AKT protein kinase 0.6612 1 1
Schistosoma mansoni serine/threonine protein kinase 0.2204 0.3096 0.4624
Trypanosoma cruzi rac serine-threonine kinase, putative 0.4456 0.6623 1
Echinococcus granulosus protein kinase c epsilon type 0.2204 0.3096 0.4624
Echinococcus granulosus nervana 2 0.4227 0.6264 0.9454
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.2156 0.3021 0.3019
Trichomonas vaginalis AGC family protein kinase 0.2204 0.3096 0.3094
Echinococcus granulosus serine threonine protein kinase nrc 0.4275 0.6339 0.9567
Schistosoma mansoni serine/threonine-protein kinase 0.4456 0.6623 1
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0445 0.034 0.028
Echinococcus granulosus protein kinase C gamma type 0.2204 0.3096 0.4624
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.2204 0.3096 0.4624
Schistosoma mansoni serine/threonine protein kinase 0.2204 0.3096 0.4624
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.2204 0.3096 0.3096
Echinococcus granulosus protein kinase c iota type 0.2204 0.3096 0.4624
Echinococcus multilocularis serine:threonine protein kinase N2 0.2204 0.3096 0.4624
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.6431 0.9716 0.9716
Brugia malayi Hr1 repeat family protein 0.2204 0.3096 0.3052
Echinococcus multilocularis Glutaredoxin protein 5 0.4227 0.6264 0.9454
Echinococcus granulosus Protein kinase C brain isozyme 0.2204 0.3096 0.4624
Entamoeba histolytica protein kinase, putative 0.2204 0.3096 0.3094
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.2204 0.3096 0.3096
Trypanosoma cruzi Protein kinase B 0.4456 0.6623 1
Trichomonas vaginalis AGC family protein kinase 0.6612 1 1
Loa Loa (eye worm) AGC/NDR protein kinase 0.2204 0.3096 0.3096
Trichomonas vaginalis AGC family protein kinase 0.6612 1 1
Schistosoma mansoni serine/threonine protein kinase 0.2204 0.3096 0.4624
Echinococcus granulosus nervana 2 0.4227 0.6264 0.9454
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.4227 0.6264 0.9454
Schistosoma mansoni atypical protein kinase C 0.2204 0.3096 0.4624
Echinococcus multilocularis protein kinase c epsilon type 0.2204 0.3096 0.4624
Brugia malayi Protein kinase domain containing protein 0.2204 0.3096 0.3052
Echinococcus multilocularis protein kinase c iota type 0.2204 0.3096 0.4624
Brugia malayi p70 ribosomal S6 kinase beta 0.6431 0.9716 0.9714
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.4275 0.6339 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 10.1 nM Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs ChEMBL. 23802889
Ki (binding) = 709 nM Displacement of (+)- [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membrane homogenates by scintillation counting analysis ChEMBL. 23802889

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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