Detailed information for compound 1755440

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 341.419 | Formula: C21H24FNO2
  • H donors: 0 H acceptors: 0 LogP: 3.34 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: FCCOc1ccc(cc1)CN1CCC2(CC1)OCc1c2cccc1
  • InChi: 1S/C21H24FNO2/c22-11-14-24-19-7-5-17(6-8-19)15-23-12-9-21(10-13-23)20-4-2-1-3-18(20)16-25-21/h1-8H,9-16H2
  • InChiKey: QRRJVIRIZGJWKM-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
Rattus norvegicus Vesicular acetylcholine transporter Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis C-8 sterol isomerase-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
Leishmania mexicana C-8 sterol isomerase-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
Loa Loa (eye worm) hypothetical protein 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
Echinococcus granulosus vesicular acetylcholine transporter 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
Echinococcus multilocularis vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Leishmania major 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
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Onchocerca volvulus Vesicular acetylcholine transporter homolog 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
Schistosoma japonicum ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative Get druggable targets OG5_133283 All targets in OG5_133283
Leishmania donovani C-8 sterol isomerase-like 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
Candida albicans sterol C8-C7 isomerase 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
Brugia malayi ERG2 and Sigma1 receptor 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) abnormal catecholamine distribution protein 1 Vesicular acetylcholine transporter   530 aa 507 aa 34.7 %
Echinococcus multilocularis synaptic vesicular amine transporter Vesicular acetylcholine transporter   530 aa 479 aa 37.0 %
Brugia malayi Abnormal catecholamine distribution protein 1 Vesicular acetylcholine transporter   530 aa 504 aa 33.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0559 0.6319 0.6319
Schistosoma mansoni microtubule-associated protein tau 0.0809 1 1
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0267 0.2007 0.3176
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0559 0.6319 0.6319
Giardia lamblia Guanine phosphoribosyltransferase 0.0559 0.6319 1
Toxoplasma gondii hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT 0.0559 0.6319 1
Leishmania major hypoxanthine-guanine phosphoribosyltransferase 0.0559 0.6319 1
Treponema pallidum phosphoribosylpyrophosphate synthetase 0.0131 0 0.5
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0559 0.6319 1
Treponema pallidum hypothetical protein 0.0131 0 0.5
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0445 0.4628 0.7324
Loa Loa (eye worm) hypothetical protein 0.0445 0.4628 1
Trichomonas vaginalis hypoxanthine-guanine phosphoribosyltransferase, putative 0.0559 0.6319 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0559 0.6319 1
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0559 0.6319 0.6319
Plasmodium falciparum hypoxanthine-guanine phosphoribosyltransferase 0.0559 0.6319 1
Mycobacterium tuberculosis Hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (imp pyrophosphor 0.0428 0.4387 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0445 0.4628 0.7324
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0559 0.6319 0.6319
Brugia malayi Phosphoribosyl transferase domain containing protein 0.0559 0.6319 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0445 0.4628 0.7324
Mycobacterium leprae Probable hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (IMP pho 0.0428 0.4387 1
Loa Loa (eye worm) hypothetical protein 0.0227 0.1421 0.307
Leishmania major xanthine phosphoribosyltransferase 0.0559 0.6319 1
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0267 0.2007 0.4336
Plasmodium vivax hypoxanthine-guanine phosphoribosyltransferase, putative 0.0559 0.6319 1
Wolbachia endosymbiont of Brugia malayi orotate phosphoribosyltransferase 0.0131 0 0.5
Echinococcus multilocularis vesicular acetylcholine transporter 0.0267 0.2007 0.2007
Onchocerca volvulus 0.0559 0.6319 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0559 0.6319 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0559 0.6319 1
Leishmania major C-8 sterol isomerase-like protein 0.0445 0.4628 0.7324
Echinococcus granulosus vesicular acetylcholine transporter 0.0267 0.2007 0.2007
Echinococcus multilocularis microtubule associated protein 2 0.0809 1 1
Brugia malayi vesicular acetylcholine transporter unc-17 0.0267 0.2007 0.3176
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0559 0.6319 0.6319
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0559 0.6319 0.6319
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase, putative 0.0559 0.6319 1
Wolbachia endosymbiont of Brugia malayi amidophosphoribosyltransferase 0.0131 0 0.5
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0559 0.6319 1
Treponema pallidum adenine phosphoribosyltransferase 0.0131 0 0.5
Schistosoma mansoni vesicular acetylcholine transporter 0.0267 0.2007 0.2007
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0559 0.6319 1
Mycobacterium ulcerans hypoxanthine-guanine phosphoribosyltransferase Hpt 0.0559 0.6319 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.79 nM Displacement of (+)-[3H]pentazocine from rat brain sigma1 receptor by competitive binding assay ChEMBL. 23566245
Ki (binding) = 631 nM Displacement of (-)-[3H]-vesamicol from rat VAChT transfected in rat PC12 cells after 120 mins by competitive binding assay ChEMBL. 23566245

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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