Detailed information for compound 433712

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 377.516 | Formula: C22H34FN2O2+
  • H donors: 1 H acceptors: 1 LogP: 4 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CC[NH+](CCCCCCOC1CCN(CC1)C(=O)c1ccc(cc1)F)C
  • InChi: 1S/C22H33FN2O2/c1-3-14-24(2)15-6-4-5-7-18-27-21-12-16-25(17-13-21)22(26)19-8-10-20(23)11-9-19/h3,8-11,21H,1,4-7,12-18H2,2H3/p+1
  • InChiKey: WNSWHJDIWSRBGI-UHFFFAOYSA-O  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0028 0.0028
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0315 0.1588 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0169 0.0169
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0028 0.0028
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0028 0.0028
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0028 0.0028
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0038 0.0169 0.0169
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0074 0.0074
Loa Loa (eye worm) hypothetical protein 0.001 0.0028 0.0028
Giardia lamblia ABC transporter 0.0021 0.0082 0.0061
Schistosoma mansoni ap endonuclease 0.0019 0.0074 0.0074
Plasmodium vivax plasmepsin V, putative 0.0038 0.0169 1
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0038 0.0169 0.0663
Echinococcus multilocularis microtubule associated protein 2 0.0706 0.3593 0.3593
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0038 0.0169 0.0169
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.1507 1
Loa Loa (eye worm) ABC transporter 0.0018 0.0067 0.0067
Schistosoma mansoni Protein orai-1 0.1956 1 1
Brugia malayi hypothetical protein 0.0038 0.0169 0.0169
Brugia malayi Pepsin A precursor 0.0038 0.0169 0.0169
Schistosoma mansoni ap endonuclease 0.0019 0.0074 0.0074
Brugia malayi nuclear receptor NHR-88 0.001 0.0028 0.0028
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0028 0.0028
Plasmodium falciparum plasmepsin II 0.0038 0.0169 1
Trypanosoma brucei ABC transporter, putative 0.0021 0.0084 0.0187
Schistosoma mansoni survival motor neuron protein 0.0049 0.0228 0.0228
Plasmodium falciparum plasmepsin III 0.0038 0.0169 1
Plasmodium falciparum plasmepsin I 0.0038 0.0169 1
Plasmodium falciparum plasmepsin V 0.0038 0.0169 1
Plasmodium falciparum plasmepsin VIII, putative 0.0038 0.0169 1
Schistosoma mansoni hypothetical protein 0.0018 0.0066 0.0066
Loa Loa (eye worm) hypothetical protein 0.0138 0.0682 0.0682
Trypanosoma cruzi lanosterol synthase, putative 0.0474 0.2402 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0038 0.0169 0.0169
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0028 0.0028
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0028 0.0028
Schistosoma mansoni thyroid hormone receptor 0.001 0.0028 0.0028
Trypanosoma cruzi ATP-binding cassette protein, putative 0.0021 0.0084 0.0187
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0038 0.0169 0.0169
Brugia malayi hypothetical protein 0.0038 0.0169 0.0169
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0028 0.0028
Echinococcus granulosus FTZ F1 alpha 0.001 0.0028 0.0028
Leishmania major ATP-binding cassette protein subfamily G, member 4, putative 0.0021 0.0084 0.0187
Loa Loa (eye worm) cytochrome P450 family protein 0.0013 0.0039 0.0039
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0074 0.0144
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0074 0.0144
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0028 0.0028
Plasmodium vivax aspartyl protease, putative 0.0038 0.0169 1
Leishmania major ATP-binding cassette protein subfamily G, member 6, putative 0.0021 0.0084 0.0187
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0028 0.0028
Giardia lamblia Fructose-bisphosphate aldolase 0.0299 0.1507 1
Toxoplasma gondii aspartyl protease ASP1 0.0038 0.0169 1
Plasmodium vivax aspartyl proteinase, putative 0.0038 0.0169 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0028 0.0028
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0299 0.1507 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0028 0.0028
Plasmodium falciparum ABC transporter G family member 2 0.0021 0.0084 0.1059
Onchocerca volvulus Bile acid receptor homolog 0.001 0.0028 0.1228
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0074 0.0144
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0028 0.0028
Trypanosoma cruzi lanosterol synthase, putative 0.0474 0.2402 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0038 0.0169 0.0169
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0028 0.0028
Loa Loa (eye worm) hypothetical protein 0.0009 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.1956 1 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0146 0.0723 1
Loa Loa (eye worm) hypothetical protein 0.0005 0.0003 0.0003
Schistosoma mansoni hypothetical protein 0.0049 0.0228 0.0228
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0038 0.0169 0.0169
Echinococcus granulosus ATP binding cassette sub family G 0.0021 0.0084 0.0084
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0028 0.0028
Schistosoma mansoni thyroid hormone receptor 0.001 0.0028 0.0028
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0074 0.0074
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0028 0.0028
Echinococcus granulosus calcium release activated calcium channel 0.1956 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0005 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0038 0.0169 0.0169
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0146 0.0723 0.4319
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0028 0.0028
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0028 0.0028
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0021 0.0084 0.0646
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0028 0.0028
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0028 0.0028
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0028 0.0028
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0038 0.0169 0.0169
Loa Loa (eye worm) hypothetical protein 0.0242 0.1215 0.1215
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0021 0.0084 0.0646
Loa Loa (eye worm) hypothetical protein 0.001 0.0028 0.0028
Echinococcus granulosus ATP binding cassette sub family G 0.0021 0.0084 0.0084
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0028 0.0028
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.0028 0.1228
Schistosoma mansoni ABC transporter 0.0018 0.0067 0.0067
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0038 0.0169 0.0169
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0028 0.0028
Toxoplasma gondii aspartyl protease ASP3 0.0038 0.0169 1
Trypanosoma brucei lanosterol synthase 0.0474 0.2402 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0146 0.0723 0.5
Echinococcus multilocularis ATP binding cassette sub family G 0.0021 0.0084 0.0084
Plasmodium vivax plasmepsin IV, putative 0.0038 0.0169 1
Plasmodium falciparum plasmepsin VII 0.0038 0.0169 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0005 0.0003 0.0003
Brugia malayi ABC transporter family protein 0.0018 0.0067 0.0067
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0028 0.0028
Entamoeba histolytica ABC transporter, putative 0.0021 0.0084 0.007
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0074 0.0074
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0038 0.0169 0.0169
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0028 0.0028
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0028 0.0028
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0074 0.0499
Schistosoma mansoni cathepsin D (A01 family) 0.0038 0.0169 0.0169
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0028 0.0028
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0028 0.0028
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0028 0.0028
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0074 0.0051
Brugia malayi olfactory channel protein osm-9 0.0138 0.0682 0.0682
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.1507 1
Brugia malayi Cytochrome P450 family protein 0.0013 0.0039 0.0039
Plasmodium vivax ABC transporter G family member 2, putative 0.0021 0.0084 0.1059
Schistosoma mansoni memapsin-2 (A01 family) 0.0941 0.4798 0.4798
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0038 0.0169 0.0169
Brugia malayi Nuclear hormone receptor-like 1 0.0005 0.0003 0.0003
Echinococcus multilocularis calcium release activated calcium channel 0.1956 1 1
Schistosoma mansoni Protein orai-1 0.1956 1 1
Brugia malayi hypothetical protein 0.0005 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.001 0.0028 0.0028
Brugia malayi Eukaryotic aspartyl protease family protein 0.0038 0.0169 0.0169
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0028 0.0028
Loa Loa (eye worm) CYP4Cod1 0.0013 0.0039 0.0039
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0028 0.0028
Loa Loa (eye worm) hypothetical protein 0.001 0.0028 0.0028
Leishmania major lanosterol synthase, putative 0.0474 0.2402 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0074 0.0074
Plasmodium falciparum plasmepsin IV 0.0038 0.0169 1
Brugia malayi Cytochrome P450 family protein 0.0013 0.0039 0.0039
Echinococcus multilocularis survival motor neuron protein 1 0.0242 0.1215 0.1215
Onchocerca volvulus 0.0049 0.0228 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0028 0.0028
Onchocerca volvulus 0.0038 0.0169 0.7403
Loa Loa (eye worm) hypothetical protein 0.0005 0.0003 0.0003
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0028 0.0028
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0028 0.0028
Schistosoma mansoni microtubule-associated protein tau 0.0706 0.3593 0.3593
Toxoplasma gondii aspartyl protease 0.0038 0.0169 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0005 0.0003 0.0003
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0028 0.0028
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.1507 1
Trypanosoma brucei ATP-binding cassette protein, putative 0.0021 0.0084 0.0187
Trypanosoma cruzi ABC transporter, putative 0.0021 0.0084 0.0187
Plasmodium falciparum plasmepsin X 0.0038 0.0169 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.1507 1
Schistosoma mansoni ATP-binding cassette sub-family g2 (white protein) (abcg2) 0.0021 0.0084 0.0084
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0028 0.0028
Brugia malayi nuclear hormone receptor 0.001 0.0028 0.0028
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0028 0.0028
Loa Loa (eye worm) hypothetical protein 0.0005 0.0003 0.0003
Loa Loa (eye worm) cytochrome P450 family protein 0.0013 0.0039 0.0039
Plasmodium vivax aspartyl protease, putative 0.0038 0.0169 1
Echinococcus granulosus ATP binding cassette sub family G 0.0021 0.0084 0.0084
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.1507 1
Loa Loa (eye worm) hypothetical protein 0.0005 0.0003 0.0003
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0028 0.0028
Echinococcus multilocularis ATP binding cassette sub family G 0.0021 0.0084 0.0084
Schistosoma mansoni cathepsin D (A01 family) 0.0038 0.0169 0.0169
Loa Loa (eye worm) hypothetical protein 0.0005 0.0003 0.0003
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0005 0.0003 0.0003
Brugia malayi steroid hormone receptor 0.001 0.0028 0.0028
Loa Loa (eye worm) hypothetical protein 0.001 0.0028 0.0028
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.1507 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0028 0.0028
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0038 0.0169 0.0169
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0028 0.0028
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0028 0.0028
Plasmodium falciparum plasmepsin VI 0.0038 0.0169 1
Echinococcus granulosus survival motor neuron protein 1 0.0242 0.1215 0.1215
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0038 0.0169 1
Plasmodium falciparum plasmepsin IX 0.0038 0.0169 1
Onchocerca volvulus 0.0038 0.0169 0.7403
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.1507 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0028 0.0028
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0074 0.0144
Brugia malayi hypothetical protein 0.0005 0.0003 0.0003
Treponema pallidum fructose-bisphosphate aldolase 0.0299 0.1507 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.0028 0.1228
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0028 0.0028
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0028 0.0028
Brugia malayi aspartic protease BmAsp-2, identical 0.0038 0.0169 0.0169
Loa Loa (eye worm) aspartyl protease 6 0.0038 0.0169 0.0169
Onchocerca volvulus 0.001 0.0028 0.1228
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0228 0.0228
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0028 0.0028
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.1507 1
Toxoplasma gondii ATP-binding cassette G family transporter ABCG84 0.0021 0.0084 0.1059
Brugia malayi ecdysteroid receptor 0.001 0.0028 0.0028
Brugia malayi Nuclear hormone receptor-like 1 0.0005 0.0003 0.0003
Schistosoma mansoni coup transcription factor 0.001 0.0028 0.0028
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0038 0.0169 0.0169
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0074 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.0028 0.0028
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0005 0.0003 0.0003
Schistosoma mansoni nuclear hormone receptor 0.001 0.0028 0.0028
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0028 0.0028
Brugia malayi nuclear receptor RXR 0.0005 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.001 0.0028 0.0028
Plasmodium vivax aspartyl proteinase, putative 0.0038 0.0169 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0169 0.0169
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0028 0.0028
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0028 0.0028
Brugia malayi hypothetical protein 0.0242 0.1215 0.1215
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0028 0.0028
Echinococcus multilocularis ATP binding cassette sub family G 0.0021 0.0084 0.0084
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0038 0.0169 0.0169
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0028 0.0028
Brugia malayi aspartic protease BmAsp-1, identical 0.0038 0.0169 0.0169
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0038 0.0169 1
Echinococcus granulosus microtubule associated protein 2 0.0706 0.3593 0.3593
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0299 0.1507 1
Plasmodium vivax aspartyl protease, putative 0.0038 0.0169 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0021 0.0084 0.0646
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0028 0.0028

Activities

Activity type Activity value Assay description Source Reference
Log IC50 (binding) = 7.15 Inhibition of oxidosqualene cyclase ChEMBL. 17760433

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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