Detailed information for compound 940755

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 423.419 | Formula: C23H32Cl2N2O
  • H donors: 1 H acceptors: 1 LogP: 5.21 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1CCN(C[C@H]1N1CCC(CC1)c1ccccc1)Cc1ccccc1.Cl.Cl
  • InChi: 1S/C23H30N2O.2ClH/c26-23-13-14-24(17-19-7-3-1-4-8-19)18-22(23)25-15-11-21(12-16-25)20-9-5-2-6-10-20;;/h1-10,21-23,26H,11-18H2;2*1H/t22-,23-;;/m1../s1
  • InChiKey: AAVGRLPHHMEEKP-TVLOEWINSA-N  


Substructure search Similarity search

Network

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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
Schistosoma japonicum ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative 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
Onchocerca volvulus Vesicular acetylcholine transporter homolog 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
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   515 aa 427 aa 38.6 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae conserved hypothetical protein 0.0025 0 0.5
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0088 0.2391 0.2188
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0025 0 0.5
Schistosoma mansoni vesicular acetylcholine transporter 0.0267 0.9184 0.9163
Schistosoma mansoni glutaminase 0.0289 1 1
Mycobacterium ulcerans glutaminase 0.0289 1 1
Onchocerca volvulus 0.025 0.854 0.9278
Plasmodium vivax SET domain protein, putative 0.0032 0.0259 1
Echinococcus multilocularis survival motor neuron protein 1 0.025 0.8524 0.926
Brugia malayi vesicular acetylcholine transporter unc-17 0.0267 0.9184 0.9163
Entamoeba histolytica hypothetical protein 0.0025 0 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.1494 0.1268
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.1494 0.1383
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.1494 1
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0267 0.9184 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0259 0.1732
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.025 0.8524 0.8485
Echinococcus granulosus survival motor neuron protein 1 0.025 0.8524 0.9264
Schistosoma mansoni survival motor neuron protein 0.0051 0.0994 0.0755
Echinococcus multilocularis L aminoadipate semialdehyde 0.0088 0.2391 0.2388
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.1494 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.1494 1
Onchocerca volvulus 0.0088 0.2391 0.2388
Schistosoma mansoni hypothetical protein 0.0051 0.0994 0.0755
Echinococcus multilocularis vesicular acetylcholine transporter 0.0267 0.9184 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.1494 0.1426
Loa Loa (eye worm) hypothetical protein 0.0088 0.2391 0.2188
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0025 0 0.5
Echinococcus granulosus vesicular acetylcholine transporter 0.0267 0.9184 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.1494 0.1494
Onchocerca volvulus 0.0051 0.0994 0.0824
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0259 0.0049
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0051 0.0994 0.0755
Schistosoma mansoni hypothetical protein 0.0179 0.5843 0.5733
Trichomonas vaginalis glutaminase, putative 0.0289 1 1
Echinococcus granulosus L aminoadipate semialdehyde 0.0088 0.2391 0.2426
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.1494 0.1494
Brugia malayi glutaminase DH11.1 0.0289 1 1
Schistosoma mansoni hypothetical protein 0.0179 0.5843 0.5733
Echinococcus granulosus geminin 0.0179 0.5843 0.6275
Loa Loa (eye worm) glutaminase 0.0289 1 1
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0025 0 0.5
Echinococcus multilocularis geminin 0.0179 0.5843 0.6257
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.1494 0.1268
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0267 0.9184 0.9163
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.1494 0.1494
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0088 0.2391 0.2188
Brugia malayi hypothetical protein 0.025 0.8524 0.8485
Trypanosoma brucei hypothetical protein, conserved 0.0025 0 0.5
Brugia malayi Pre-SET motif family protein 0.022 0.739 0.7321
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.022 0.739 0.7321

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 30 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.

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