Detailed information for compound 24333

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 288.428 | Formula: C18H28N2O
  • H donors: 2 H acceptors: 1 LogP: 3.14 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNc1ccc(cc1)C1CCN(CC1)C1CCCCC1O
  • InChi: 1S/C18H28N2O/c1-19-16-8-6-14(7-9-16)15-10-12-20(13-11-15)17-4-2-3-5-18(17)21/h6-9,15,17-19,21H,2-5,10-13H2,1H3
  • InChiKey: MLGBEIKLXFOQFP-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
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
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Brugia malayi vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Schistosoma mansoni vesicular acetylcholine transporter 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
Echinococcus granulosus vesicular acetylcholine transporter 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
Schistosoma japonicum ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative 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 peptidyl-prolyl cis-trans isomerase, putative 0.0053 0.0669 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0147 0.1547
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0053 0.0669 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0147 0.1547
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0053 0.0669 0.053
Loa Loa (eye worm) hypothetical protein 0.0046 0.0559 0.1436
Loa Loa (eye worm) cytochrome P450 family protein 0.0012 0.0052 0.0133
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0053 0.0669 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0053 0.0669 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0053 0.0669 1
Leishmania major fk506-binding protein 1-like protein 0.0053 0.0669 1
Loa Loa (eye worm) CYP4Cod1 0.0012 0.0052 0.0133
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0053 0.0669 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0053 0.0669 0.053
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0053 0.0669 0.1718
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0147 0.0379
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0147 0.5
Schistosoma mansoni immunophilin 0.0053 0.0669 0.053
Leishmania major peptidylprolyl isomerase-like protein 0.0053 0.0669 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0053 0.0669 1
Echinococcus multilocularis fk506 binding protein 0.0053 0.0669 0.053
Trichomonas vaginalis fk506-binding protein, putative 0.0053 0.0669 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0147 0.1547
Loa Loa (eye worm) FKBP5 protein 0.0053 0.0669 0.1718
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0046 0.0559 0.0418
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0053 0.0669 0.053
Loa Loa (eye worm) cytochrome P450 family protein 0.0012 0.0052 0.0133
Schistosoma mansoni vesicular acetylcholine transporter 0.0267 0.3895 0.3804
Echinococcus multilocularis microtubule associated protein 2 0.0672 1 1
Brugia malayi vesicular acetylcholine transporter unc-17 0.0267 0.3895 1
Schistosoma mansoni immunophilin 0.0053 0.0669 0.053
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0147 0.0248
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0147 0.1547
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0053 0.0669 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0053 0.0669 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0053 0.0669 0.053
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0147 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0053 0.0669 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0053 0.0669 1
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0267 0.3895 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0053 0.0669 0.1606
Trichomonas vaginalis immunophilin, putative 0.0053 0.0669 1
Toxoplasma gondii exonuclease III APE 0.0018 0.0147 0.5
Echinococcus granulosus vesicular acetylcholine transporter 0.0267 0.3895 0.3804
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0053 0.0669 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0053 0.0669 1
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0267 0.3895 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0053 0.0669 0.1606
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0053 0.0669 1
Schistosoma mansoni microtubule-associated protein tau 0.0672 1 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0053 0.0669 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0046 0.0559 0.0418
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0147 0.1547
Schistosoma mansoni immunophilin 0.0046 0.0559 0.0418
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0053 0.0669 1
Echinococcus multilocularis vesicular acetylcholine transporter 0.0267 0.3895 0.3804

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 400 nM Inhibition of active transport of [3H]-Acetylcholine using purified Torpedo californica synaptic vesicles ChEMBL. 2724295
IC50 (binding) = 400 nM Inhibition of active transport of [3H]-Acetylcholine using purified Torpedo californica synaptic vesicles ChEMBL. 2724295

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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