Detailed information for compound 1014935

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 549.316 | Formula: C23H31Cl2IN2O
  • H donors: 1 H acceptors: 1 LogP: 5.86 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: Ic1cccc(c1)CN1CC[C@H]([C@@H](C1)N1CCC(CC1)c1ccccc1)O.Cl.Cl
  • InChi: 1S/C23H29IN2O.2ClH/c24-21-8-4-5-18(15-21)16-25-12-11-23(27)22(17-25)26-13-9-20(10-14-26)19-6-2-1-3-7-19;;/h1-8,15,20,22-23,27H,9-14,16-17H2;2*1H/t22-,23-;;/m1../s1
  • InChiKey: GUAHBLYHKWROPG-TVLOEWINSA-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
Onchocerca volvulus Vesicular acetylcholine transporter homolog 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
Echinococcus granulosus 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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Brugia malayi Abnormal catecholamine distribution protein 1 Vesicular acetylcholine transporter   515 aa 431 aa 37.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.1312 0.1312
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1323 0.1323
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.1323 0.1323
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1323 0.1323
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0152 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0152 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0152 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1323 0.1323
Schistosoma mansoni vesicular acetylcholine transporter 0.0267 1 1
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0267 1 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0152 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.1323 0.1323
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0152 0.5
Toxoplasma gondii exonuclease III APE 0.0019 0.0152 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1323 0.1323
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.1312 0.1312
Schistosoma mansoni ap endonuclease 0.0019 0.0152 0.0152
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0152 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0152 0.5
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0152 0.0152
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0152 0.5
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0152 0.0152
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0267 1 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0152 0.0152
Loa Loa (eye worm) hypothetical protein 0.0033 0.0705 0.0705
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0705 0.0705
Schistosoma mansoni ap endonuclease 0.0019 0.0152 0.0152
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0152 0.5
Schistosoma mansoni hypothetical protein 0.0033 0.0705 0.0705
Echinococcus multilocularis vesicular acetylcholine transporter 0.0267 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1323 0.1323
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0152 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0152 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1323 0.1323
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0152 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0152 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1323 0.1323
Loa Loa (eye worm) hypothetical protein 0.0048 0.1312 0.1312
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.1312 0.1312
Echinococcus granulosus vesicular acetylcholine transporter 0.0267 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0152 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0152 0.0152

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 26 nM Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of T. californica ChEMBL. 8478910

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.