Detailed information for compound 941674

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 377.928 | Formula: C20H24ClNO2S
  • H donors: 1 H acceptors: 2 LogP: 4.35 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1cccs1.Cl
  • InChi: 1S/C20H23NO2S.ClH/c22-18-13-16-5-2-1-4-15(16)12-17(18)21-9-7-14(8-10-21)20(23)19-6-3-11-24-19;/h1-6,11,14,17-18,22H,7-10,12-13H2;1H/t17-,18-;/m1./s1
  • InChiKey: BOSWYWAWQMNQAG-JAXOOIEVSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Torpedo californica Vesicular acetylcholine transporter Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis 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
Schistosoma mansoni vesicular acetylcholine transporter 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
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 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 Vesicular acetylcholine transporter   515 aa 431 aa 37.6 %
Onchocerca volvulus Vesicular acetylcholine transporter   515 aa 456 aa 53.1 %
Loa Loa (eye worm) abnormal catecholamine distribution protein 1 Vesicular acetylcholine transporter   515 aa 427 aa 38.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Pleckstrin G protein interacting region 0.0009 0.0107 0.0096
Echinococcus multilocularis aminopeptidase N 0.0137 0.5021 0.5015
Onchocerca volvulus 0.0009 0.0107 0.0096
Schistosoma mansoni dishevelled 0.0009 0.0107 0.0107
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0006 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0009 0.0107 0.0096
Onchocerca volvulus 0.004 0.1319 0.1308
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.048 0.5
Toxoplasma gondii aminopeptidase N protein 0.0014 0.0317 0.5634
Loa Loa (eye worm) TATA binding protein associated factor 0.0014 0.0317 0.0306
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.004 0.1319 0.1319
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0009 0.0107 0.0096
Brugia malayi TATA binding protein associated factor 0.0014 0.0317 0.0306
Loa Loa (eye worm) hypothetical protein 0.0123 0.4478 0.4472
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0006 0.0012 0.0012
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0107 0.0096
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.004 0.1319 0.1308
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.004 0.1319 1
Schistosoma mansoni dep domain containing protein 0.0009 0.0107 0.0107
Loa Loa (eye worm) peptidase family M1 containing protein 0.0111 0.402 0.4013
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0107 0.0096
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.004 0.1319 0.1308
Schistosoma mansoni ras GTP exchange factor 0.0006 0.0012 0.0012
Loa Loa (eye worm) DIX domain-containing protein 0.0009 0.0107 0.0096
Brugia malayi Peptidase family M1 containing protein 0.0014 0.0317 0.0306
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0014 0.0317 0.2337
Brugia malayi Peptidase family M1 containing protein 0.0137 0.5021 0.5015
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0014 0.0317 0.0306
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.048 0.0468
Schistosoma mansoni regulator of G protein signaling 0.0009 0.0107 0.0107
Loa Loa (eye worm) hypothetical protein 0.0014 0.0317 0.0306
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.048 0.358
Toxoplasma gondii aminopeptidase N, putative 0.0014 0.0317 0.5634
Echinococcus granulosus puromycin sensitive aminopeptidase 0.004 0.1319 0.1308
Loa Loa (eye worm) hypothetical protein 0.0014 0.0317 0.0306
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0014 0.0317 0.0317
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0009 0.0107 0.0096
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.048 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0317 0.0306
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0107 0.0096
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.048 0.358
Loa Loa (eye worm) hypothetical protein 0.0097 0.3477 0.3469
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0107 0.0096
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.004 0.1319 1
Brugia malayi Peptidase family M1 containing protein 0.004 0.1319 0.1308
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0009 0.0107 0.0096
Brugia malayi DIX domain containing protein 0.0009 0.0107 0.0096
Loa Loa (eye worm) hypothetical protein 0.0177 0.6547 0.6543
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.048 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.004 0.1319 1
Brugia malayi hypothetical protein 0.0014 0.0317 0.0306
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0107 0.0096
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0014 0.0317 0.0306
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.048 0.358
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0026 0.0775 0.0765
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0014 0.0317 0.2337
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.004 0.1319 1
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0107 0.0096
Schistosoma mansoni aminopeptidase A (M01 family) 0.0014 0.0317 0.0317
Toxoplasma gondii aminopeptidase n, putative 0.0014 0.0317 0.5634
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.048 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0775 0.0765
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.048 0.358
Echinococcus granulosus puromycin sensitive aminopeptidase 0.004 0.1319 0.1308
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0026 0.0775 0.0775
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.004 0.1319 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.048 0.0468
Schistosoma mansoni vesicular acetylcholine transporter 0.0267 1 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.004 0.1319 0.1308
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.048 0.1623
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.004 0.1319 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.004 0.1319 0.1308
Loa Loa (eye worm) aminopeptidase N 0.004 0.1319 0.1308
Schistosoma mansoni guanine-nucleotide-exchange-factor 0.0006 0.0012 0.0012
Brugia malayi N-terminal motif family protein 0.0177 0.6547 0.6543
Schistosoma mansoni dishevelled 0.0009 0.0107 0.0107
Schistosoma mansoni ap endonuclease 0.0018 0.048 0.048
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.048 0.358
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.048 0.0468
Schistosoma mansoni ap endonuclease 0.0018 0.048 0.048
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.048 0.0468
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0014 0.0317 0.0306
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0107 0.0096
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0107 0.0096
Loa Loa (eye worm) hypothetical protein 0.0009 0.0107 0.0096
Trypanosoma cruzi aminopeptidase, putative 0.004 0.1319 1
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0107 0.0096
Brugia malayi hypothetical protein 0.004 0.1319 0.1308
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0107 0.0096
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0014 0.0317 0.0317
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.004 0.1319 1
Brugia malayi regulator of G-protein signaling egl-10 0.0009 0.0107 0.0096
Onchocerca volvulus 0.0014 0.0317 0.0306
Trypanosoma cruzi Aminopeptidase M1, putative 0.004 0.1319 1
Echinococcus granulosus vesicular acetylcholine transporter 0.0267 1 1
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0026 0.0775 0.5845
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0014 0.0317 0.2337
Brugia malayi hypothetical protein 0.0009 0.0107 0.0096
Toxoplasma gondii exonuclease III APE 0.0018 0.048 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.048 0.1623
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.004 0.1319 0.1308
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0014 0.0317 0.2337
Echinococcus multilocularis vesicular acetylcholine transporter 0.0267 1 1
Trypanosoma brucei Aminopeptidase M1, putative 0.004 0.1319 1
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0014 0.0317 0.2337
Entamoeba histolytica aminopeptidase, putative 0.004 0.1319 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0775 0.0765
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0177 0.6547 0.6543
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0267 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.048 0.5
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0267 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0107 0.0096
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0009 0.0107 0.0107
Brugia malayi hypothetical protein 0.0009 0.0107 0.0096
Onchocerca volvulus 0.0137 0.5021 0.5015
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.004 0.1319 0.1308
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.048 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.004 0.1319 0.1319
Trypanosoma cruzi aminopeptidase, putative 0.0014 0.0317 0.2337
Schistosoma mansoni z-protein (S1r protein) 0.0009 0.0107 0.0107
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0006 0.0012 0.0012
Echinococcus granulosus leukotriene A 4 hydrolase 0.0014 0.0317 0.0306
Mycobacterium ulcerans aminopeptidase N PepN 0.004 0.1319 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0014 0.0317 0.0306
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.048 0.1623
Echinococcus granulosus puromycin sensitive aminopeptidase 0.004 0.1319 0.1308
Echinococcus granulosus aminopeptidase N 0.0137 0.5021 0.5015
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.004 0.1319 0.1308

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 5 nM Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles ChEMBL. 20218624

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.