Detailed information for compound 1105314

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 418.125 | Formula: C18H14Br2N2
  • H donors: 1 H acceptors: 0 LogP: 5.7 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc2c(c1)c1cc[n+](cc1[nH]2)Cc1ccccc1.[Br-]
  • InChi: 1S/C18H13BrN2.BrH/c19-14-6-7-17-16(10-14)15-8-9-21(12-18(15)20-17)11-13-4-2-1-3-5-13;/h1-10,12H,11H2;1H
  • InChiKey: YMZNONSLTHPWMU-UHFFFAOYSA-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
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.00333308 0.135758 0.5
Schistosoma mansoni voltage-gated potassium channel 0.00106694 0.0162883 0.0162883
Echinococcus granulosus carboxylesterase 5A 0.0197264 1 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.00333308 0.135758 0.135758
Schistosoma mansoni voltage-gated potassium channel 0.00106694 0.0162883 0.0162883
Echinococcus granulosus potassium voltage gated channel subfamily H 0.00106694 0.0162883 0.0162883
Mycobacterium ulcerans carboxylesterase, LipT 0.00333308 0.135758 0.5
Onchocerca volvulus 0.00333308 0.135758 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.00326358 0.132093 0.132093
Mycobacterium tuberculosis Carboxylesterase LipT 0.00333308 0.135758 0.5
Echinococcus granulosus acetylcholinesterase 0.0197264 1 1
Brugia malayi hypothetical protein 0.00333308 0.135758 0.135758
Loa Loa (eye worm) hypothetical protein 0.00333308 0.135758 0.135758
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.00333308 0.135758 0.135758
Echinococcus granulosus neuroligin 0.00333308 0.135758 0.135758
Loa Loa (eye worm) carboxylesterase 0.00333308 0.135758 0.135758
Loa Loa (eye worm) hypothetical protein 0.0197264 1 1
Schistosoma mansoni acetylcholinesterase 0.00333308 0.135758 0.135758
Echinococcus multilocularis neuroligin 0.00333308 0.135758 0.135758
Echinococcus multilocularis acetylcholinesterase 0.0197264 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0197264 1 1
Echinococcus granulosus acetylcholinesterase 0.0197264 1 1
Schistosoma mansoni gliotactin 0.00333308 0.135758 0.135758
Loa Loa (eye worm) hypothetical protein 0.00280096 0.107705 0.107705
Loa Loa (eye worm) hypothetical protein 0.00333308 0.135758 0.135758
Brugia malayi Carboxylesterase family protein 0.00333308 0.135758 0.135758
Loa Loa (eye worm) carboxylesterase 0.00333308 0.135758 0.135758
Echinococcus multilocularis para nitrobenzyl esterase 0.00333308 0.135758 0.135758
Brugia malayi Carboxylesterase family protein 0.0197264 1 1
Brugia malayi Carboxylesterase family protein 0.00333308 0.135758 0.135758
Echinococcus multilocularis voltage gated potassium channel 0.00106694 0.0162883 0.0162883
Echinococcus granulosus BC026374 protein S09 family 0.00333308 0.135758 0.135758
Loa Loa (eye worm) hypothetical protein 0.00333308 0.135758 0.135758
Trichomonas vaginalis spcc417.12 protein, putative 0.00333308 0.135758 1
Brugia malayi Carboxylesterase family protein 0.0197264 1 1
Echinococcus granulosus voltage gated potassium channel 0.00106694 0.0162883 0.0162883
Loa Loa (eye worm) acetylcholinesterase 1 0.0197264 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.00333308 0.135758 0.135758
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.00333308 0.135758 0.135758
Schistosoma mansoni BC026374 protein (S09 family) 0.00333308 0.135758 0.135758
Loa Loa (eye worm) hypothetical protein 0.00333308 0.135758 0.135758
Echinococcus granulosus para nitrobenzyl esterase 0.00333308 0.135758 0.135758
Schistosoma mansoni voltage-gated potassium channel 0.00359815 0.149732 0.149732
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.00106694 0.0162883 0.0162883
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.00326358 0.132093 0.132093
Echinococcus multilocularis BC026374 protein (S09 family) 0.00333308 0.135758 0.135758
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.00326358 0.132093 0.132093
Onchocerca volvulus 0.00333308 0.135758 1
Loa Loa (eye worm) hypothetical protein 0.00333308 0.135758 0.135758
Loa Loa (eye worm) hypothetical protein 0.00333308 0.135758 0.135758
Loa Loa (eye worm) carboxylesterase 0.0197264 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.00333308 0.135758 0.135758
Loa Loa (eye worm) hypothetical protein 0.00106694 0.0162883 0.0162883
Schistosoma mansoni voltage-gated potassium channel 0.00359815 0.149732 0.149732
Echinococcus granulosus potassium voltage gated channel subfamily H 0.00326358 0.132093 0.132093
Onchocerca volvulus 0.00333308 0.135758 1
Echinococcus multilocularis acetylcholinesterase 0.0197264 1 1
Onchocerca volvulus 0.00333308 0.135758 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0197264 1 1
Loa Loa (eye worm) hypothetical protein 0.00333308 0.135758 0.135758
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.00333308 0.135758 0.5
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.00106694 0.0162883 0.0162883
Brugia malayi Carboxylesterase family protein 0.00333308 0.135758 0.135758
Onchocerca volvulus 0.00333308 0.135758 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.00333308 0.135758 1
Loa Loa (eye worm) hypothetical protein 0.0197264 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.00333308 0.135758 0.135758
Brugia malayi Carboxylesterase family protein 0.00333308 0.135758 0.135758

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.368 uM Antiparasitic activity against Plasmodium falciparum K1 ChEMBL. 20133138
IC50 (functional) = 5.2 uM Antiparasitic activity against Trypanosoma brucei rhodesiense STIB 900 ChEMBL. 20133138
IC50 (functional) = 16.3 uM Antiparasitic activity against Trypanosoma cruzi Tulahuen C2C4 ChEMBL. 20133138
IC50 (functional) = 21.2 uM Antiparasitic activity against Leishmania donovani MHOM-ET-67/L82 axenic amastigotes ChEMBL. 20133138

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei gambiense 20133138
Trypanosoma cruzi ChEMBL23 20133138
Plasmodium falciparum 20133138

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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