Detailed information for compound 1044454

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 436.803 | Formula: C18H17ClN4O7
  • H donors: 0 H acceptors: 6 LogP: 2.27 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1n(CCN2CCOCC2)c(=O)c2c3c1cc(cc3cc(c2)[N+](=O)[O-])[N+](=O)[O-].Cl
  • InChi: 1S/C18H16N4O7.ClH/c23-17-14-9-12(21(25)26)7-11-8-13(22(27)28)10-15(16(11)14)18(24)20(17)2-1-19-3-5-29-6-4-19;/h7-10H,1-6H2;1H
  • InChiKey: YZCMBUFGIYTRHZ-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 histone deacetylase 8 0.006 0.0052 0.0792
Trypanosoma brucei histone deacetylase 4 0.0115 0.0124 0.1892
Plasmodium vivax histone deacetylase 2, putative 0.0115 0.0124 0.0072
Loa Loa (eye worm) hypothetical protein 0.0149 0.0168 0.245
Trypanosoma cruzi histone deacetylase, putative 0.0115 0.0124 0.1892
Loa Loa (eye worm) hypothetical protein 0.0068 0.0062 0.0807
Echinococcus multilocularis histone deacetylase 1 0.0149 0.0168 0.2569
Schistosoma mansoni histone deacetylase hda2 0.0127 0.0139 0.2133
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0524 0.0653 1
Giardia lamblia Histone deacetylase 0.0149 0.0168 0.5
Trichomonas vaginalis hypothetical protein 0.7737 1 1
Echinococcus multilocularis histone deacetylase 6 0.0115 0.0124 0.1892
Brugia malayi Thrombospondin type 1 domain containing protein 0.0071 0.0066 0.1011
Plasmodium vivax enoyl-acyl carrier protein reductase 0.7737 1 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0017 0.0259
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0524 0.0653 1
Echinococcus granulosus histone deacetylase 3 0.0149 0.0168 0.2569
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0033 0.0017 0.0259
Schistosoma mansoni histone deacetylase hda2 0.006 0.0052 0.0792
Trypanosoma brucei histone deacetylase, putative 0.0115 0.0124 0.1892
Schistosoma mansoni histone deacetylase 1 2 3 0.006 0.0052 0.0792
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0033 0.0017 0.0259
Echinococcus multilocularis histone deacetylase 3 0.0149 0.0168 0.2569
Brugia malayi Histone deacetylase family protein 0.0115 0.0124 0.1892
Schistosoma mansoni tyrosine kinase 0.0237 0.0282 0.4308
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0017 0.0259
Echinococcus granulosus histone deacetylase 7 0.0115 0.0124 0.1892
Schistosoma mansoni hypothetical protein 0.0071 0.0066 0.1011
Loa Loa (eye worm) oxidoreductase 0.0524 0.0653 1
Toxoplasma gondii histone deacetylase HDAC4 0.006 0.0052 0.0052
Brugia malayi Histone deacetylase family protein 0.0115 0.0124 0.1892
Trypanosoma cruzi histone deacetylase 1, putative 0.0149 0.0168 0.2569
Leishmania major histone deacetylase, putative 0.0149 0.0168 0.2569
Brugia malayi histone deacetylase 3 (HD3) 0.0149 0.0168 0.2569
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0524 0.0653 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.7737 1 1
Leishmania major histone deacetylase, putative 0.0149 0.0168 0.2569
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.7737 1 1
Trypanosoma brucei histone deacetylase 3 0.0115 0.0124 0.1892
Loa Loa (eye worm) histone deacetylase 3 0.0149 0.0168 0.245
Loa Loa (eye worm) histone deacetylase 1 0.0149 0.0168 0.245
Echinococcus granulosus histone deacetylase 6 0.0127 0.0139 0.2133
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0524 0.0653 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0052 0.0645
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0524 0.0653 0.0653
Echinococcus multilocularis histone deacetylase 6 0.0115 0.0124 0.1892
Echinococcus granulosus histone deacetylase 6 0.0115 0.0124 0.1892
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0524 0.0653 1
Leishmania major pteridine reductase 1 0.0524 0.0653 1
Brugia malayi histone deacetylase 1 (HD1) 0.0149 0.0168 0.2569
Loa Loa (eye worm) hypothetical protein 0.0033 0.0017 0.0104
Schistosoma mansoni histone deacetylase 0.0149 0.0168 0.2569
Onchocerca volvulus 0.0524 0.0653 1
Toxoplasma gondii histone deacetylase HDAC1 0.0115 0.0124 0.0124
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0033 0.0017 0.0259
Trypanosoma cruzi histone deacetylase, putative 0.006 0.0052 0.0792
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0524 0.0653 1
Echinococcus granulosus tyrosine protein kinase shark 0.0237 0.0282 0.4308
Toxoplasma gondii histone deacetylase HDAC3 0.0149 0.0168 0.0168
Trypanosoma cruzi histone deacetylase, putative 0.0115 0.0124 0.1892
Loa Loa (eye worm) histone deacetylase 0.0115 0.0124 0.1763
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0524 0.0653 1
Echinococcus granulosus histone deacetylase 6 0.0115 0.0124 0.1892
Echinococcus multilocularis histone deacetylase 7 0.0115 0.0124 0.1892
Loa Loa (eye worm) histone deacetylase 11 0.006 0.0052 0.0645
Trypanosoma brucei oxidoreductase-like protein 0.0524 0.0653 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0017 0.0259
Onchocerca volvulus 0.0524 0.0653 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0046 0.0562
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0017 0.0259
Echinococcus multilocularis ectonucleotide 0.0028 0.001 0.0157
Echinococcus multilocularis histone deacetylase 6 0.0127 0.0139 0.2133
Plasmodium falciparum histone deacetylase 1 0.0149 0.0168 0.0045
Leishmania major histone deacetylase, putative 0.0115 0.0124 0.1892
Loa Loa (eye worm) hypothetical protein 0.0033 0.0017 0.0104
Trypanosoma brucei histone deacetylase 2 0.006 0.0052 0.0792
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0028 0.001 0.0157
Loa Loa (eye worm) hypothetical protein 0.0524 0.0653 1
Echinococcus multilocularis tyrosine protein kinase shark 0.0237 0.0282 0.4308
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0524 0.0653 1
Trypanosoma cruzi histone deacetylase, putative 0.006 0.0052 0.0792
Echinococcus granulosus histone deacetylase 1 0.0149 0.0168 0.2569
Loa Loa (eye worm) hypothetical protein 0.0033 0.0017 0.0104
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0028 0.001 0.0157
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0017 0.0259
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0017 0.0259
Plasmodium falciparum enoyl-acyl carrier reductase 0.7737 1 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0017 0.0259
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0524 0.0653 1
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0524 0.0653 1
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0524 0.0653 1
Loa Loa (eye worm) retinol dehydrogenase 12 0.0524 0.0653 1
Brugia malayi histone deacetylase 11 0.006 0.0052 0.0792
Leishmania major histone deacetylase, putative 0.0115 0.0124 0.1892
Trypanosoma brucei pteridine reductase 1 0.0524 0.0653 1
Toxoplasma gondii short chain dehydrogenase family protein, putative 0.0524 0.0653 0.0653
Toxoplasma gondii 3-ketoacyl-(acyl-carrier-protein) reductase 0.0524 0.0653 0.0653
Echinococcus granulosus histone deacetylase 0.0115 0.0124 0.1892
Echinococcus multilocularis histone deacetylase 0.0115 0.0124 0.1892
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.7737 1 1
Schistosoma mansoni histone deacetylase 0.0149 0.0168 0.2569
Trypanosoma cruzi histone deacetylase 1, putative 0.0149 0.0168 0.2569
Onchocerca volvulus Histone deacetylase 10 homolog 0.006 0.0052 0.0547
Onchocerca volvulus 0.0071 0.0066 0.0772
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0017 0.0259
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0524 0.0653 1
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] reductase, putative 0.0524 0.0653 0.0605
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.7737 1 1
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase 0.0524 0.0653 0.0536
Leishmania major oxidoreductase-like protein 0.0524 0.0653 1
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0524 0.0653 1
Plasmodium vivax histone deacetylase 1, putative 0.0149 0.0168 0.0117
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0033 0.0017 0.0259
Echinococcus granulosus histone deacetylase 8 0.006 0.0052 0.0792
Plasmodium vivax histone deacetylase, putative 0.0115 0.0124 0.0072
Toxoplasma gondii histone deacetylase HDAC2 0.0149 0.0168 0.0168
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0017 0.0259
Trypanosoma brucei histone deacetylase 1 0.0149 0.0168 0.2569
Schistosoma mansoni histone deacetylase 4 5 0.0115 0.0124 0.1892
Schistosoma mansoni histone deacetylase 4 5 0.0115 0.0124 0.1892
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0524 0.0653 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0017 0.0259
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0017 0.0259
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0033 0.0017 0.0259
Schistosoma mansoni tyrosine kinase 0.0232 0.0274 0.42
Schistosoma mansoni dihydropteridine reductase 0.0524 0.0653 1
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0071 0.0066 0.0868
Toxoplasma gondii histone deacetylase HDAC5 0.006 0.0052 0.0052
Brugia malayi Histone deacetylase 1 0.0149 0.0168 0.2569
Trypanosoma cruzi histone deacetylase, putative 0.0115 0.0124 0.1892
Loa Loa (eye worm) histone deacetylase 7A 0.0115 0.0124 0.1763
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.7737 1 1
Echinococcus granulosus ectonucleotide 0.0028 0.001 0.0157

Activities

Activity type Activity value Assay description Source Reference
Cytotoxic concentration (functional) = 1.13 M Cytotoxic activity against L1210 leukemia in vitro. ChEMBL. 4032424

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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