Detailed information for compound 1797814

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 545.015 | Formula: C26H21ClN8O2S
  • H donors: 1 H acceptors: 3 LogP: 3.98 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Cn1nc(n(c1=O)/N=C/c1ccncc1)C)N/N=c/1\sc(cn1c1ccccc1)c1ccc(cc1)Cl
  • InChi: 1S/C26H21ClN8O2S/c1-18-32-34(26(37)35(18)29-15-19-11-13-28-14-12-19)17-24(36)30-31-25-33(22-5-3-2-4-6-22)16-23(38-25)20-7-9-21(27)10-8-20/h2-16H,17H2,1H3,(H,30,36)/b29-15+,31-25-
  • InChiKey: IAXOQHDCURAIBP-YWJLZIEFSA-N  


Substructure search Similarity search

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
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0042 0.0494 0.5
Loa Loa (eye worm) hypothetical protein 0.0502 0.9706 0.9706
Trypanosoma cruzi UDP-galactopyranose mutase 0.0042 0.0494 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0018 0 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0042 0.0494 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0042 0.0494 0.5
Brugia malayi SWIRM domain containing protein 0.0225 0.4161 0.4287
Loa Loa (eye worm) hypothetical protein 0.0042 0.0494 0.0493
Mycobacterium tuberculosis Possible oxidoreductase 0.0042 0.0494 0.5
Giardia lamblia hypothetical protein 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0208 0.3809 0.3809
Mycobacterium ulcerans monoamine oxidase 0.0042 0.0494 0.5
Plasmodium falciparum protoporphyrinogen oxidase 0.0042 0.0494 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0042 0.0494 0.5
Entamoeba histolytica hypothetical protein 0.0018 0 0.5
Onchocerca volvulus CoRest homolog 0.0516 1 1
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0494 0.5
Schistosoma mansoni amine oxidase 0.0042 0.0494 0.1295
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0042 0.0494 0.5
Loa Loa (eye worm) hypothetical protein 0.0225 0.4161 0.4161
Loa Loa (eye worm) hypothetical protein 0.0208 0.3809 0.3809
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0042 0.0494 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0042 0.0494 1
Entamoeba histolytica SWIRM domain protein 0.0018 0 0.5
Mycobacterium ulcerans dehydrogenase 0.0042 0.0494 0.5
Brugia malayi hypothetical protein 0.0042 0.0494 0.0508
Loa Loa (eye worm) hypothetical protein 0.006 0.0846 0.0845
Leishmania major UDP-galactopyranose mutase 0.0042 0.0494 0.5
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0494 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0042 0.0494 0.5
Echinococcus multilocularis protoporphyrinogen oxidase 0.0042 0.0494 0.1295
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0042 0.0494 0.5
Mycobacterium ulcerans oxidoreductase 0.0042 0.0494 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0208 0.3809 1
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0042 0.0494 0.5
Echinococcus multilocularis 0.0042 0.0494 0.1295
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0208 0.3809 1
Brugia malayi Myb-like DNA-binding domain containing protein 0.0502 0.9706 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0494 0.0493
Brugia malayi amine oxidase, flavin-containing family protein 0.006 0.0846 0.0871
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0042 0.0494 0.1295
Trichomonas vaginalis conserved hypothetical protein 0.0018 0 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0208 0.3809 1
Entamoeba histolytica SWIRM domain protein 0.0018 0 0.5
Chlamydia trachomatis protoporphyrinogen oxidase 0.0042 0.0494 0.5
Schistosoma mansoni amine oxidase 0.0042 0.0494 0.1295
Echinococcus granulosus lysine specific histone demethylase 1A 0.0042 0.0494 0.1295
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0042 0.0494 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0042 0.0494 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) Antimicrobial activity against Escherichia coli ATCC 35218 assessed as growth inhibition after 18-24 hr by broth double microdilution method ChEMBL. No reference
MIC (functional) = 125 ug ml-1 Antimicrobial activity against Candida albicans ATCC 60193 assessed as growth inhibition after 18-24 hr by broth double microdilution method ChEMBL. No reference
MIC (functional) = 250 ug ml-1 Antimicrobial activity against Saccharomyces cerevisiae RSKK 251 assessed as growth inhibition after 18-24 hr by broth double microdilution method 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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