Detailed information for compound 1795465

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 388.828 | Formula: C17H13ClN4O3S
  • H donors: 2 H acceptors: 3 LogP: 5.07 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)[n+]1noc(c1CNc1nc2c(s1)cc(cc2)Cl)[O-]
  • InChi: 1S/C17H13ClN4O3S/c1-24-12-5-3-11(4-6-12)22-14(16(23)25-21-22)9-19-17-20-13-7-2-10(18)8-15(13)26-17/h2-8H,9H2,1H3,(H-,19,20,21,23)
  • InChiKey: OLYQVKDLUGLHBJ-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
Schistosoma mansoni amine oxidase 0.0104 0.0726 0.6379
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0157 0.1139 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0104 0.0726 0.6379
Trypanosoma cruzi UDP-galactopyranose mutase 0.0104 0.0726 0.5
Loa Loa (eye worm) hypothetical protein 0.011 0.077 0.2764
Loa Loa (eye worm) hypothetical protein 0.0163 0.1182 0.4244
Leishmania major UDP-galactopyranose mutase 0.0104 0.0726 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.0726 0.2607
Plasmodium vivax hypothetical protein, conserved 0.0104 0.0726 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.0726 0.2607
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0157 0.1139 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0104 0.0726 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0104 0.0726 0.5
Echinococcus multilocularis protoporphyrinogen oxidase 0.0104 0.0726 0.6379
Plasmodium vivax hypothetical protein, conserved 0.0104 0.0726 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0104 0.0726 0.6379
Trypanosoma cruzi UDP-galactopyranose mutase 0.0104 0.0726 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0104 0.0726 0.5
Schistosoma mansoni amine oxidase 0.0104 0.0726 0.6379
Onchocerca volvulus CoRest homolog 0.037 0.2786 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.1299 1 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0104 0.0726 0.5
Echinococcus multilocularis 0.0104 0.0726 0.6379
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0104 0.0726 0.5
Plasmodium falciparum protoporphyrinogen oxidase 0.0104 0.0726 0.5
Loa Loa (eye worm) hypothetical protein 0.0157 0.1139 0.4087
Toxoplasma gondii histone lysine-specific demethylase 0.0104 0.0726 0.5
Brugia malayi Myb-like DNA-binding domain containing protein 0.0359 0.2704 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0104 0.0726 0.5
Chlamydia trachomatis protoporphyrinogen oxidase 0.0104 0.0726 0.5
Loa Loa (eye worm) hypothetical protein 0.0157 0.1139 0.4087
Brugia malayi amine oxidase, flavin-containing family protein 0.011 0.077 0.0221
Echinococcus granulosus lysine specific histone demethylase 1A 0.0157 0.1139 1
Loa Loa (eye worm) hypothetical protein 0.037 0.2786 1
Loa Loa (eye worm) hypothetical protein 0.0359 0.2704 0.9708
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.1195 0.9192 1
Brugia malayi SWIRM domain containing protein 0.0163 0.1182 0.2306

Activities

Activity type Activity value Assay description Source Reference
IZ (functional) = 13 mm Antibacterial activity against Escherichia coli at 300 ug/ml ChEMBL. No reference
IZ (functional) = 16 mm Antifungal activity against Candida albicans at 300 ug/ml ChEMBL. No reference
MIC (functional) = 100 ug ml-1 Antifungal activity against Candida albicans ChEMBL. No reference
MIC (functional) = 200 ug ml-1 Antibacterial activity against Escherichia coli 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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