Detailed information for compound 1732594

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 501.981 | Formula: C23H17ClFN3O3S2
  • H donors: 2 H acceptors: 3 LogP: 5.66 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)C(=O)Nc1ccc2c(c1)sc(n2)SCC(=O)Nc1ccc(c(c1)Cl)F
  • InChi: 1S/C23H17ClFN3O3S2/c1-31-16-6-2-13(3-7-16)22(30)27-15-5-9-19-20(11-15)33-23(28-19)32-12-21(29)26-14-4-8-18(25)17(24)10-14/h2-11H,12H2,1H3,(H,26,29)(H,27,30)
  • InChiKey: GPKVMGDBMDBPQJ-UHFFFAOYSA-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
Entamoeba histolytica SWIRM domain protein 0.0006 0 0.5
Chlamydia trachomatis protoporphyrinogen oxidase 0.0014 0.0494 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0069 0.3809 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0014 0.0494 0.1295
Trichomonas vaginalis conserved hypothetical protein 0.0006 0 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0014 0.0494 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0014 0.0494 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0014 0.0494 0.1295
Schistosoma mansoni amine oxidase 0.0014 0.0494 0.1295
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0069 0.3809 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0014 0.0494 0.5
Mycobacterium ulcerans oxidoreductase 0.0014 0.0494 0.5
Echinococcus multilocularis protoporphyrinogen oxidase 0.0014 0.0494 0.1295
Loa Loa (eye worm) hypothetical protein 0.0014 0.0494 0.0493
Brugia malayi amine oxidase, flavin-containing family protein 0.002 0.0846 0.0871
Brugia malayi Myb-like DNA-binding domain containing protein 0.0167 0.9706 1
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0069 0.3809 1
Echinococcus multilocularis 0.0014 0.0494 0.1295
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0014 0.0494 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0014 0.0494 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0014 0.0494 0.5
Loa Loa (eye worm) hypothetical protein 0.0069 0.3809 0.3809
Loa Loa (eye worm) hypothetical protein 0.0075 0.4161 0.4161
Mycobacterium tuberculosis Conserved hypothetical protein 0.0014 0.0494 0.5
Leishmania major UDP-galactopyranose mutase 0.0014 0.0494 0.5
Plasmodium vivax hypothetical protein, conserved 0.0014 0.0494 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.0846 0.0845
Brugia malayi hypothetical protein 0.0014 0.0494 0.0508
Mycobacterium ulcerans dehydrogenase 0.0014 0.0494 0.5
Entamoeba histolytica SWIRM domain protein 0.0006 0 0.5
Giardia lamblia hypothetical protein 0.0006 0 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0014 0.0494 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 0.0494 0.0493
Brugia malayi SWIRM domain containing protein 0.0075 0.4161 0.4287
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0014 0.0494 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0014 0.0494 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0014 0.0494 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0014 0.0494 0.5
Loa Loa (eye worm) hypothetical protein 0.0167 0.9706 0.9706
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0014 0.0494 0.5
Plasmodium vivax hypothetical protein, conserved 0.0014 0.0494 0.5
Schistosoma mansoni amine oxidase 0.0014 0.0494 0.1295
Onchocerca volvulus CoRest homolog 0.0172 1 1
Entamoeba histolytica hypothetical protein 0.0006 0 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0014 0.0494 0.5
Plasmodium falciparum protoporphyrinogen oxidase 0.0014 0.0494 0.5
Mycobacterium ulcerans monoamine oxidase 0.0014 0.0494 0.5
Loa Loa (eye worm) hypothetical protein 0.0069 0.3809 0.3809

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = -23.22 % Inhibition of STAT3 in IL-6-stimulated human HepG2 cells at 10 uM treated for 1 hr prior to IL-6 challenge measured after 5.5 hrs by luciferase reporter gene assay ChEMBL. 23376248
Inhibition (functional) = 2.47 % Cytotoxicity against human MDA-MB-468 cells harboring constitutively harboring activated STAT3 assessed as inhibition of cell viability at 10 uM after 72 hrs by MTT assay ChEMBL. 23376248

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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