Detailed information for compound 34040

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 398.221 | Formula: C15H9Cl2N3O4S
  • H donors: 1 H acceptors: 4 LogP: 2.88 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)S(=O)(=O)c1ccc(cc1Cl)n1ncc(=O)[nH]c1=O
  • InChi: 1S/C15H9Cl2N3O4S/c16-9-1-4-11(5-2-9)25(23,24)13-6-3-10(7-12(13)17)20-15(22)19-14(21)8-18-20/h1-8H,(H,19,21,22)
  • InChiKey: RDAJRYAREHKPRH-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
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0041 0.1273 0.1273
Entamoeba histolytica type A flavoprotein, putative 0.01 0.3596 1
Plasmodium vivax flavodoxin domain containing protein 0.0232 0.8821 0.8717
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0261 1 1
Giardia lamblia Hypothetical protein 0.0232 0.8821 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0261 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0261 1 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.0041 0.1273 0.1273
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.01 0.3596 0.3033
Loa Loa (eye worm) diaphorase 0.003 0.0808 0.074
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0261 1 1
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.01 0.3596 0.3033
Schistosoma mansoni cytochrome P450 reductase 0.0261 1 1
Mycobacterium tuberculosis Possible oxygenase 0.003 0.0808 0.5
Treponema pallidum flavodoxin 0.01 0.3596 1
Entamoeba histolytica type A flavoprotein, putative 0.01 0.3596 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0041 0.1273 0.1273
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0261 1 1
Brugia malayi diaphorase 0.003 0.0808 0.0808
Echinococcus granulosus tyrosine protein kinase Src42A 0.0036 0.1067 0.1067
Onchocerca volvulus 0.003 0.0808 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0161 0.6033 0.6033
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.003 0.0808 0.5
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0041 0.1273 0.1273
Giardia lamblia Nitric oxide synthase, inducible 0.0232 0.8821 1
Echinococcus multilocularis tyrosine protein kinase HCK 0.0033 0.0948 0.0948
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0261 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.003 0.0808 0.5
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0041 0.1273 0.1273
Trichomonas vaginalis sulfite reductase, putative 0.0261 1 1
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0041 0.1273 0.1273
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.01 0.3596 0.3033
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0261 1 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.0041 0.1273 0.1273
Echinococcus granulosus NADH cytochrome b5 reductase 3 0.003 0.0808 0.0808
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.01 0.3596 0.3033
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0037 0.1113 0.1113
Schistosoma mansoni NADH-cytochrome B5 reductase 0.003 0.0808 0.0808
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0036 0.1067 0.1067
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0041 0.1273 0.1273
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0261 1 1
Leishmania major p450 reductase, putative 0.0261 1 1
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0041 0.1273 0.1273
Echinococcus multilocularis cytochrome b5 reductase 4 0.003 0.0808 0.0808
Trypanosoma cruzi p450 reductase, putative 0.0261 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0041 0.1273 0.1273
Brugia malayi protein-tyrosine kinase 0.0037 0.1113 0.1113
Echinococcus granulosus tyrosine protein kinase Src42A 0.0041 0.1273 0.1273
Echinococcus multilocularis tyrosine protein kinase Srms 0.0037 0.1113 0.1113
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0041 0.1273 0.1273
Loa Loa (eye worm) cytochrome b5 reductase 4 0.003 0.0808 0.074
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0037 0.1113 0.1113
Plasmodium vivax hypothetical protein, conserved 0.01 0.3596 0.3033
Loa Loa (eye worm) FAD binding domain-containing protein 0.0261 1 1
Schistosoma mansoni tyrosine kinase 0.0041 0.1273 0.1273
Schistosoma mansoni tyrosine kinase 0.0041 0.1273 0.1273
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.01 0.3596 0.3033
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0261 1 1
Echinococcus granulosus methionine synthase reductase 0.0161 0.6033 0.6033
Schistosoma mansoni NADPH flavin oxidoreductase 0.0132 0.4854 0.4854
Toxoplasma gondii flavodoxin domain-containing protein 0.013 0.4775 1
Echinococcus granulosus cytochrome b5 reductase 4 0.003 0.0808 0.0808
Echinococcus granulosus tyrosine protein kinase Fyn 0.0041 0.1273 0.1273
Entamoeba histolytica type A flavoprotein, putative 0.01 0.3596 1
Brugia malayi flavodoxin family protein 0.01 0.3596 0.3596
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0041 0.1273 0.1273
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0261 1 1
Chlamydia trachomatis sulfite reductase 0.0161 0.6033 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0161 0.6033 0.6003
Echinococcus multilocularis tyrosine protein kinase Blk 0.0037 0.1113 0.1113
Loa Loa (eye worm) hypothetical protein 0.0261 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0261 1 1
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.003 0.0808 0.5
Mycobacterium tuberculosis Probable monooxygenase 0.003 0.0808 0.5
Schistosoma mansoni diflavin oxidoreductase 0.013 0.4775 0.4775
Entamoeba histolytica type A flavoprotein, putative 0.01 0.3596 1
Echinococcus granulosus cytochrome b5 reductase 4 0.003 0.0808 0.0808
Echinococcus granulosus tyrosine protein kinase HCK 0.0033 0.0948 0.0948
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.01 0.3596 0.3033
Entamoeba histolytica type A flavoprotein, putative 0.01 0.3596 1
Echinococcus multilocularis NADH cytochrome b5 reductase 3 0.003 0.0808 0.0808
Leishmania major hypothetical protein, conserved 0.01 0.3596 0.3033
Plasmodium falciparum nitric oxide synthase, putative 0.0261 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0261 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.013 0.4775 1
Leishmania major cytochrome P450 reductase, putative 0.0232 0.8821 0.8717
Brugia malayi SRC-1 0.0041 0.1273 0.1273
Brugia malayi FAD binding domain containing protein 0.0161 0.6033 0.6033
Echinococcus granulosus tyrosine protein kinase Blk 0.0037 0.1113 0.1113
Brugia malayi Peripheral plasma membrane protein CASK 0.0011 0.0074 0.0074
Brugia malayi Guanylate kinase family protein 0.0011 0.0074 0.0074
Echinococcus multilocularis methionine synthase reductase 0.0161 0.6033 0.6033
Loa Loa (eye worm) SRC-1 0.0041 0.1273 0.1208
Loa Loa (eye worm) TK protein kinase 0.0033 0.0948 0.0881
Brugia malayi FAD binding domain containing protein 0.0261 1 1
Loa Loa (eye worm) TK protein kinase 0.0037 0.1113 0.1046
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0261 1 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0232 0.8821 0.8159
Schistosoma mansoni cytochrome B5 0.003 0.0808 0.0808
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0261 1 1
Echinococcus granulosus tyrosine kinase 0.0037 0.1113 0.1113
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0041 0.1273 0.1273
Loa Loa (eye worm) flavodoxin family protein 0.01 0.3596 0.3549
Brugia malayi Cytochrome b5-like Heme/Steroid binding domain containing protein 0.003 0.0808 0.0808
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0041 0.1273 0.1273
Echinococcus granulosus tyrosine protein kinase Fyn 0.0041 0.1273 0.1273

Activities

Activity type Activity value Assay description Source Reference
cLogP = 3.146 Calculated partition coefficient of the compound ChEMBL. 1635056
Log 1/MEC (functional) = 2.3 Minimum effective concentration for anti-coccidial activity against oocytes of coccidian parasite Eimeria tenella in chicks expressed as mmol/kg of feed ChEMBL. 1635056
MEC (functional) = 2 p.p.m. Minimum effective concentration in feed to protect chickens against infections caused by Eimeria tenella ChEMBL. 6895527

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

2 literature references were collected for this gene.

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