Detailed information for compound 371436

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 443.236 | Formula: C21H12Cl2N2O5
  • H donors: 2 H acceptors: 4 LogP: 4.37 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)c1ccc(o1)/C=C\1/C(=O)NN(C1=O)c1ccc(c(c1)C(=O)O)Cl
  • InChi: 1S/C21H12Cl2N2O5/c22-12-3-1-11(2-4-12)18-8-6-14(30-18)10-16-19(26)24-25(20(16)27)13-5-7-17(23)15(9-13)21(28)29/h1-10H,(H,24,26)(H,28,29)/b16-10-
  • InChiKey: KPJFDQSBTSOUHJ-YBEGLDIGSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL References

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
Chlamydia trachomatis sulfite reductase 0.0087 0.3805 0.5
Plasmodium vivax flavodoxin domain containing protein 0.0125 0.8159 0.8159
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0141 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0141 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.007 0.1841 1
Plasmodium falciparum nitric oxide synthase, putative 0.0141 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0054 0 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0141 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0087 0.3805 0.3805
Brugia malayi FAD binding domain containing protein 0.0141 1 1
Leishmania major cytochrome P450 reductase, putative 0.0125 0.8159 0.8159
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0141 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0071 0.1964 0.0921
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0125 0.8159 0.8159
Brugia malayi FAD binding domain containing protein 0.0087 0.3805 0.3805
Trypanosoma cruzi p450 reductase, putative 0.0141 1 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0141 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.0125 0.8159 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0054 0 0.5
Echinococcus multilocularis methionine synthase reductase 0.0087 0.3805 0.3001
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0141 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0054 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0141 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0141 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0054 0 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0141 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0141 1 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.1149 0.1149
Entamoeba histolytica type A flavoprotein, putative 0.0054 0 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0087 0.3805 0.3001
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0141 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0141 1 1
Schistosoma mansoni diflavin oxidoreductase 0.007 0.1841 0.0781
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.1149 0.5
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0141 1 1
Treponema pallidum flavodoxin 0.0054 0 0.5
Echinococcus granulosus methionine synthase reductase 0.0087 0.3805 0.3001
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0141 1 1
Giardia lamblia Hypothetical protein 0.0125 0.8159 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.007 0.1841 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0141 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0141 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0141 1 1
Leishmania major p450 reductase, putative 0.0141 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0141 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of human chymotrypsin at 90 uM ChEMBL. 16913712
Activity (binding) Inhibition of porcine aminopeptidase M at 90 uM ChEMBL. 16913712
Activity (binding) Inhibition of human MMP9 at 90 uM ChEMBL. 16913712
Activity (binding) 0 Inhibition of human MMP9 at 90 uM ChEMBL. 16913712
Activity (binding) 0 Inhibition of human chymotrypsin at 90 uM ChEMBL. 16913712
Activity (binding) 0 Inhibition of porcine aminopeptidase M at 90 uM ChEMBL. 16913712
IC50 (binding) = 10 uM Inhibition of Anthrax lethal factor activity by HPLC assay ChEMBL. 16913712
IC50 (binding) = 10 uM Inhibition of Anthrax lethal factor activity by HPLC assay ChEMBL. 16913712
IC50 (binding) = 10.7 uM Inhibition of Anthrax lethal factor activity by microplate assay ChEMBL. 16913712
IC50 (binding) = 10.7 uM Inhibition of Anthrax lethal factor activity by microplate assay ChEMBL. 16913712
IC50 (binding) = 75 uM Inhibition of human plasma kallikrein ChEMBL. 16913712
IC50 (binding) = 75 uM Inhibition of human plasma kallikrein ChEMBL. 16913712
IC50 (binding) = 88.9 uM Inhibition of human cathepsin B ChEMBL. 16913712
IC50 (binding) = 88.9 uM Inhibition of human cathepsin B ChEMBL. 16913712
IC50 (binding) = 89.8 uM Inhibition of human neutrohil elastase ChEMBL. 16913712
IC50 (binding) = 89.8 uM Inhibition of human neutrohil elastase ChEMBL. 16913712
Ki (binding) = 2.1 uM Binding affinity to Anthrax lethal factor ChEMBL. 16913712
Ki (binding) = 2.1 uM Binding affinity to Anthrax lethal factor ChEMBL. 16913712
Ki (binding) = 19.5 uM Binding affinity to Anthrax lethal factor-substrate complex ChEMBL. 16913712
Ki (binding) = 19.5 uM Binding affinity to Anthrax lethal factor-substrate complex ChEMBL. 16913712

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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