Detailed information for compound 176669

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 681.005 | Formula: C30H38ClIN4O4
  • H donors: 4 H acceptors: 3 LogP: 4.81 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN1CCc2c3[C@H]1Cc1ccc(c(c1c3ccc2)O)O.COc1cc(N)c(cc1C(=O)NCC[N+](C)(C)C)Cl.[I-]
  • InChi: 1S/C17H17NO2.C13H20ClN3O2.HI/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;1-17(2,3)6-5-16-13(18)9-7-10(14)11(15)8-12(9)19-4;/h2-6,13,19-20H,7-9H2,1H3;7-8H,5-6H2,1-4H3,(H2-,15,16,18);1H/t13-;;/m1../s1
  • InChiKey: BBRLUOUAIQVFFT-FFXKMJQXSA-N  

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
Loa Loa (eye worm) hypothetical protein 0.0045 0.00000024917 0.00000024917
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0349 0.3246 1
Echinococcus multilocularis transient receptor potential cation channel 0.0045 0.00000024917 0.00000024917
Echinococcus granulosus SWI:SNF matrix associated 0.0982 1 1
Schistosoma mansoni fusion 0.0349 0.3246 0.3246
Chlamydia trachomatis DNA topoisomerase I 0.0982 1 0.5
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0349 0.3246 0.3246
Echinococcus multilocularis Nuclear pore complex protein Nup153 0.0349 0.3246 0.3246
Onchocerca volvulus 0.0349 0.3246 0.3246
Onchocerca volvulus 0.0349 0.3246 0.3246
Loa Loa (eye worm) hypothetical protein 0.0349 0.3246 0.3246
Leishmania major hypothetical protein, conserved 0.0349 0.3246 1
Trypanosoma brucei hypothetical protein, conserved 0.0349 0.3246 1
Onchocerca volvulus 0.0982 1 1
Plasmodium vivax hypothetical protein, conserved 0.0982 1 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0045 0.00000024917 0.00000024917
Trypanosoma cruzi hypothetical protein, conserved 0.0349 0.3246 1
Echinococcus granulosus Zinc finger RanBP2 type 0.0349 0.3246 0.3246
Schistosoma mansoni transient receptor potential channel 0.0045 0.00000024917 0.00000024917
Echinococcus multilocularis ring and YY1 binding protein 0.0349 0.3246 0.3246
Echinococcus multilocularis transient receptor potential cation channel 0.0045 0.00000024917 0.00000024917
Echinococcus multilocularis zinc finger protein Ran binding 0.0349 0.3246 0.3246
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0349 0.3246 1
Trypanosoma brucei hypothetical protein, conserved 0.0349 0.3246 1
Schistosoma mansoni transient receptor potential channel 0.0045 0.00000024917 0.00000024917
Schistosoma mansoni TRABID protein (C64 family) 0.0349 0.3246 0.3246
Schistosoma mansoni brg-1 associated factor 0.0982 1 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0349 0.3246 1
Leishmania major hypothetical protein, conserved 0.0349 0.3246 1
Brugia malayi YY1-associated factor 2 0.0349 0.3246 0.3246
Schistosoma mansoni hypothetical protein 0.0982 1 1
Onchocerca volvulus Ubiquitin thioesterase ZRANB1 homolog 0.0349 0.3246 0.3246
Trypanosoma cruzi WLM domain containing protein, putative 0.0349 0.3246 1
Leishmania major hypothetical protein, conserved 0.0349 0.3246 1
Toxoplasma gondii ran binding protein 0.0349 0.3246 0.3246
Chlamydia trachomatis SWIB complex protein 0.0982 1 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0349 0.3246 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0349 0.3246 0.3246
Echinococcus granulosus zinc finger protein Ran binding 0.0349 0.3246 0.3246
Loa Loa (eye worm) brahma associated protein 0.0982 1 1
Loa Loa (eye worm) hypothetical protein 0.0349 0.3246 0.3246
Echinococcus granulosus transient receptor potential cation channel 0.0045 0.00000024917 0.00000024917
Loa Loa (eye worm) hypothetical protein 0.0045 0.00000024917 0.00000024917
Schistosoma mansoni hypothetical protein 0.0982 1 1
Schistosoma mansoni hypothetical protein 0.0982 1 1
Leishmania major hypothetical protein, conserved 0.0349 0.3246 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0982 1 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0349 0.3246 1
Trichomonas vaginalis conserved hypothetical protein 0.0982 1 1
Echinococcus granulosus ring and YY1 binding protein 0.0349 0.3246 0.3246
Brugia malayi olfactory channel protein osm-9 0.0045 0.00000024917 0.00000024917
Loa Loa (eye worm) hypothetical protein 0.0349 0.3246 0.3246
Trypanosoma cruzi hypothetical protein, conserved 0.0349 0.3246 1
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0982 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0982 1 1
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0982 1 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0349 0.3246 0.3246
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0349 0.3246 1
Brugia malayi SWIB/MDM2 domain containing protein 0.0982 1 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0349 0.3246 1
Echinococcus granulosus Nuclear pore complex protein Nup153 0.0349 0.3246 0.3246
Trypanosoma cruzi hypothetical protein, conserved 0.0349 0.3246 1
Echinococcus granulosus transient receptor potential cation channel 0.0045 0.00000024917 0.00000024917
Schistosoma mansoni RNA binding protein 0.0349 0.3246 0.3246
Loa Loa (eye worm) hypothetical protein 0.0045 0.00000024917 0.00000024917
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0349 0.3246 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0982 1 1
Schistosoma mansoni zinc finger protein 0.0349 0.3246 0.3246
Echinococcus multilocularis SWI:SNF matrix associated 0.0982 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0982 1 1
Echinococcus multilocularis Zinc finger, RanBP2 type 0.0349 0.3246 0.3246
Loa Loa (eye worm) hypothetical protein 0.0349 0.3246 0.3246
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0982 1 0.5
Brugia malayi brahma associated protein 60 kDa 0.0982 1 1
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0982 1 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0349 0.3246 0.3246
Onchocerca volvulus 0.0349 0.3246 0.3246
Onchocerca volvulus 0.0349 0.3246 0.3246
Echinococcus multilocularis transient receptor potential cation channel 0.0045 0.00000024917 0.00000024917
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0982 1 1
Loa Loa (eye worm) hypothetical protein 0.0349 0.3246 0.3246
Toxoplasma gondii Zn-finger in Ran binding protein and others domain-containing protein 0.0349 0.3246 0.3246
Leishmania major hypothetical protein, conserved 0.0349 0.3246 1
Schistosoma mansoni hypothetical protein 0.0349 0.3246 0.3246
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0982 1 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.31 uM Apomorphine-induced inhibition of potassium evoked release of [3H]- acetylcholine from striatal slices of rat ChEMBL. 8230103
KB (ADMET) = 5.1 uM Calculated antagonist equilibrium dissociation constant of the compound ChEMBL. 8230103

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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