Detailed information for compound 1804389

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 326.212 | Formula: C12H12BrN3OS
  • H donors: 0 H acceptors: 1 LogP: 3.44 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)/N=c/1\sc(=O)n2n1CCCC2
  • InChi: 1S/C12H12BrN3OS/c13-9-3-5-10(6-4-9)14-11-15-7-1-2-8-16(15)12(17)18-11/h3-6H,1-2,7-8H2/b14-11-
  • InChiKey: UXHCYSLUHBOEGI-KAMYIIQDSA-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
Zea mays Protoporphyrinogen IX oxidase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus protoporphyrinogen oxidase Get druggable targets OG5_129066 All targets in OG5_129066
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) Get druggable targets OG5_129066 All targets in OG5_129066
Candida albicans protoporphyrinogen oxidase Get druggable targets OG5_129066 All targets in OG5_129066
Chlamydia trachomatis protoporphyrinogen oxidase Get druggable targets OG5_129066 All targets in OG5_129066
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) Get druggable targets OG5_129066 All targets in OG5_129066
Mycobacterium ulcerans protoporphyrinogen oxidase Get druggable targets OG5_129066 All targets in OG5_129066
Schistosoma japonicum ko:K00231 protoporphyrinogen oxidase [EC1.3.3.4B], putative Get druggable targets OG5_129066 All targets in OG5_129066
Candida albicans protoporphyrinogen oxidase, heme biosynthesis Get druggable targets OG5_129066 All targets in OG5_129066
Echinococcus multilocularis protoporphyrinogen oxidase Get druggable targets OG5_129066 All targets in OG5_129066
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor Get druggable targets OG5_129066 All targets in OG5_129066
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
Echinococcus granulosus dual specificity 0.0105 0.4794 0.565
Echinococcus multilocularis dual specificity 0.0105 0.4794 0.4794
Echinococcus granulosus serine:threonine protein kinase haspin 0.0135 0.6587 0.7764
Trichomonas vaginalis CMGC family protein kinase 0.0105 0.4794 0.5
Plasmodium vivax hypothetical protein, conserved 0.0025 0 0.5
Echinococcus granulosus dual specificity 0.0105 0.4794 0.565
Echinococcus multilocularis dual specificity 0.0105 0.4794 0.4794
Echinococcus granulosus dual specificity 0.0105 0.4794 0.565
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0025 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0025 0 0.5
Loa Loa (eye worm) haspin protein kinase 0.0135 0.6587 0.9918
Brugia malayi hypothetical protein 0.0135 0.6587 1
Giardia lamblia Kinase, CMGC DYRK 0.0105 0.4794 0.5
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0105 0.4794 1
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0105 0.4794 1
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0105 0.4794 0.7278
Echinococcus granulosus serine:threonine protein kinase haspin 0.0135 0.6587 0.7764
Loa Loa (eye worm) haspin protein kinase 0.0135 0.6587 0.9918
Onchocerca volvulus 0.0025 0 0.5
Echinococcus granulosus serine:threonine protein kinase haspin 0.0135 0.6587 0.7764
Brugia malayi GSG2 0.0135 0.6587 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0025 0 0.5
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0105 0.4794 1
Echinococcus multilocularis protoporphyrinogen oxidase 0.0192 1 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0192 1 0.5
Echinococcus granulosus protoporphyrinogen oxidase 0.0167 0.8485 1
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0135 0.6587 0.6587
Trichomonas vaginalis CMGC family protein kinase 0.0105 0.4794 0.5
Echinococcus multilocularis dual specificity 0.0105 0.4794 0.4794
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0135 0.6587 0.6587
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0105 0.4794 0.5
Schistosoma mansoni hypothetical protein 0.0135 0.6587 0.6587
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0105 0.4794 0.7218
Entamoeba histolytica protein kinase domain containing protein 0.0105 0.4794 0.5
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0192 1 1
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.0167 0.8485 1
Trichomonas vaginalis CMGC family protein kinase 0.0105 0.4794 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0105 0.4794 0.5
Entamoeba histolytica protein kinase, putative 0.0105 0.4794 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0105 0.4794 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0105 0.4794 0.5
Plasmodium falciparum protoporphyrinogen oxidase 0.0025 0 0.5
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0192 1 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0025 0 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0025 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0105 0.4794 0.4794
Loa Loa (eye worm) haspin protein kinase 0.0136 0.6642 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.3 Inhibition of Zea mays cv. Anjou (maize) plastid Protoporphyrinogen IX oxidase assessed as inhibition of protoporphyrin IX by fluorescence spectrophotometry ChEMBL. No reference

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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