Detailed information for compound 977060

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 557.287 | Formula: C22H20BrCl2N3O3S
  • H donors: 1 H acceptors: 4 LogP: 4.46 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(c(c1)Cl)CNC(=O)C1CCN(CC1)S(=O)(=O)c1cccc2c1c(Br)cnc2
  • InChi: 1S/C22H20BrCl2N3O3S/c23-18-13-26-11-16-2-1-3-20(21(16)18)32(30,31)28-8-6-14(7-9-28)22(29)27-12-15-4-5-17(24)10-19(15)25/h1-5,10-11,13-14H,6-9,12H2,(H,27,29)
  • InChiKey: YTZCJRASYKHZAX-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
Brugia malayi glutathione reductase 0.0061 0.1781 0.1781
Loa Loa (eye worm) thioredoxin reductase 0.0061 0.1781 0.076
Toxoplasma gondii histone lysine-specific demethylase 0.0046 0.1106 0.6208
Loa Loa (eye worm) hypothetical protein 0.0227 0.9146 0.904
Echinococcus granulosus lysine specific histone demethylase 1A 0.0227 0.9146 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0061 0.1781 0.1948
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0061 0.1781 1
Loa Loa (eye worm) hypothetical protein 0.0227 0.9146 0.904
Echinococcus multilocularis protoporphyrinogen oxidase 0.0046 0.1106 0.1209
Trypanosoma brucei trypanothione reductase 0.0061 0.1781 1
Plasmodium falciparum thioredoxin reductase 0.0061 0.1781 1
Schistosoma mansoni amine oxidase 0.0046 0.1106 0.1209
Mycobacterium tuberculosis Conserved hypothetical protein 0.0046 0.1106 0.6208
Giardia lamblia NADH oxidase lateral transfer candidate 0.0021 0 0.5
Loa Loa (eye worm) glutathione reductase 0.0061 0.1781 0.076
Leishmania major UDP-galactopyranose mutase 0.0046 0.1106 0.6208
Brugia malayi hypothetical protein 0.0046 0.1106 0.1106
Chlamydia trachomatis protoporphyrinogen oxidase 0.0046 0.1106 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0046 0.1106 0.6208
Brugia malayi amine oxidase, flavin-containing family protein 0.0065 0.1959 0.1959
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0046 0.1106 0.6208
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0046 0.1106 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0021 0 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0061 0.1781 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0046 0.1106 0.6208
Echinococcus multilocularis thioredoxin glutathione reductase 0.0061 0.1781 0.1948
Loa Loa (eye worm) hypothetical protein 0.0246 1 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0046 0.1106 0.1209
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0046 0.1106 1
Trypanosoma cruzi trypanothione reductase, putative 0.0061 0.1781 1
Plasmodium vivax hypothetical protein, conserved 0.0046 0.1106 0.6208
Loa Loa (eye worm) hypothetical protein 0.0065 0.1959 0.096
Mycobacterium tuberculosis Possible oxidoreductase 0.0046 0.1106 0.6208
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0046 0.1106 0.1209
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0046 0.1106 1
Plasmodium vivax glutathione reductase, putative 0.0061 0.1781 1
Mycobacterium ulcerans monoamine oxidase 0.0046 0.1106 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0227 0.9146 1
Mycobacterium ulcerans oxidoreductase 0.0046 0.1106 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0046 0.1106 0.6208
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0046 0.1106 0.6208
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0046 0.1106 1
Onchocerca volvulus 0.0246 1 0.5
Plasmodium falciparum glutathione reductase 0.0061 0.1781 1
Schistosoma mansoni amine oxidase 0.0046 0.1106 0.1209
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0046 0.1106 0.6208
Mycobacterium ulcerans dehydrogenase 0.0046 0.1106 1
Treponema pallidum NADH oxidase 0.0021 0 0.5
Brugia malayi Thioredoxin reductase 0.0061 0.1781 0.1781
Leishmania major trypanothione reductase 0.0061 0.1781 1
Echinococcus multilocularis 0.0046 0.1106 0.1209
Plasmodium vivax hypothetical protein, conserved 0.0046 0.1106 0.6208
Trichomonas vaginalis glutathione reductase, putative 0.0021 0 0.5
Trichomonas vaginalis mercuric reductase, putative 0.0021 0 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0021 0 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0046 0.1106 0.6208
Plasmodium falciparum protoporphyrinogen oxidase 0.0046 0.1106 0.6208
Toxoplasma gondii thioredoxin reductase 0.0061 0.1781 1
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0227 0.9146 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 37 % Inhibition of epoxide hydrolase at 200 nm ChEMBL. 19303288

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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