Detailed information for compound 1807260

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 390.361 | Formula: C13H9F3N4O3S2
  • H donors: 1 H acceptors: 4 LogP: 3.06 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CSc1sc2c(n1)cc(c(c2)F)n1nc(n(c1=O)C(F)F)C
  • InChi: 1S/C13H9F3N4O3S2/c1-5-18-20(13(23)19(5)11(15)16)8-3-7-9(2-6(8)14)25-12(17-7)24-4-10(21)22/h2-3,11H,4H2,1H3,(H,21,22)
  • InChiKey: FJVZRGNWLSBJRY-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Nicotiana tabacum Protoporphyrinogen oxidase, chloroplastic Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) Get druggable targets OG5_129066 All targets in OG5_129066
Echinococcus multilocularis protoporphyrinogen oxidase Get druggable targets OG5_129066 All targets in OG5_129066
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
Chlamydia trachomatis 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 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
Mycobacterium ulcerans protoporphyrinogen oxidase 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Neospora caninum Protoporphyrinogen oxidase, related Protoporphyrinogen oxidase, chloroplastic   548 aa 482 aa 23.4 %
Toxoplasma gondii protoporphyrinogen oxidase Protoporphyrinogen oxidase, chloroplastic   548 aa 467 aa 22.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.041 1 1
Echinococcus granulosus carboxylesterase 5A 0.041 1 1
Echinococcus granulosus acetylcholinesterase 0.041 1 1
Loa Loa (eye worm) carboxylesterase 0.041 1 1
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.0167 0.2859 1
Loa Loa (eye worm) hypothetical protein 0.041 1 1
Onchocerca volvulus 0.0069 0 0.5
Echinococcus granulosus acetylcholinesterase 0.041 1 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0192 0.3601 0.5
Onchocerca volvulus 0.0069 0 0.5
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0192 0.3601 1
Onchocerca volvulus 0.0069 0 0.5
Echinococcus multilocularis carboxylesterase 5A 0.041 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0069 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.041 1 1
Echinococcus granulosus protoporphyrinogen oxidase 0.0167 0.2859 0.2859
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0192 0.3601 0.3601
Loa Loa (eye worm) hypothetical protein 0.041 1 1
Echinococcus multilocularis acetylcholinesterase 0.041 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.041 1 1
Brugia malayi Carboxylesterase family protein 0.041 1 1
Onchocerca volvulus 0.0069 0 0.5
Chlamydia trachomatis protoporphyrinogen oxidase 0.0192 0.3601 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0069 0 0.5
Onchocerca volvulus 0.0069 0 0.5
Echinococcus multilocularis protoporphyrinogen oxidase 0.0192 0.3601 0.3601

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.52 uM Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay ChEMBL. 23623257

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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