Detailed information for compound 1769712

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 369.328 | Formula: C18H15N3O6
  • H donors: 0 H acceptors: 5 LogP: 3.46 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1nn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1cccc(c1)OC
  • InChi: 1S/C18H15N3O6/c1-3-27-18(23)16-14-10-12(21(24)25)7-8-15(14)20(19-16)17(22)11-5-4-6-13(9-11)26-2/h4-10H,3H2,1-2H3
  • InChiKey: SIYHDAGPPJTNHW-UHFFFAOYSA-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
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL References
Homo sapiens elastase, neutrophil expressed Starlite/ChEMBL References
Homo sapiens chymotrypsinogen B1 Starlite/ChEMBL References
Homo sapiens plasminogen activator, urokinase 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus Mastin plasminogen activator, urokinase 414 aa 340 aa 24.4 %
Echinococcus granulosus transmembrane protease serine 3 elastase, neutrophil expressed 267 aa 236 aa 27.5 %
Brugia malayi Trypsin family protein chymotrypsinogen B1 263 aa 261 aa 25.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0128 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0128 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0128 0.5 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0128 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0128 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0128 0.5 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0128 0.5 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0128 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0128 0.5 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0128 0.5 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0128 0.5 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0128 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0128 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0128 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0128 0.5 0.5
Onchocerca volvulus 0.0128 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0128 0.5 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0128 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0128 0.5 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0128 0.5 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0128 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0128 0.5 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0128 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0128 0.5 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0128 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0128 0.5 0.5
Brugia malayi steroid hormone receptor 0.0128 0.5 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0128 0.5 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0128 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0128 0.5 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0128 0.5 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0128 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0128 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0128 0.5 0.5
Brugia malayi nuclear receptor NHR-88 0.0128 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0128 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0128 0.5 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0128 0.5 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0128 0.5 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0128 0.5 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0128 0.5 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0128 0.5 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0128 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0128 0.5 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0128 0.5 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0128 0.5 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0128 0.5 0.5
Echinococcus granulosus FTZ F1 alpha 0.0128 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0128 0.5 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0128 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0128 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0128 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0128 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0128 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0128 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0128 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0128 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0128 0.5 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0128 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0128 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0128 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0128 0.5 0.5
Schistosoma mansoni coup transcription factor 0.0128 0.5 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0128 0.5 0.5
Brugia malayi nuclear hormone receptor 0.0128 0.5 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0128 0.5 0.5
Schistosoma mansoni nuclear hormone receptor 0.0128 0.5 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0128 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0128 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0128 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.021 uM Inhibition of human pancreatic chymotrypsin using Suc-Ala-Ala-Pro-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis ChEMBL. 23844670
IC50 (binding) = 0.025 uM Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis ChEMBL. 23844670
IC50 (binding) = 0.082 uM Inhibition of human plasma thrombin using benzonyl-Phe-Val-Arg-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis ChEMBL. 23844670
IC50 (binding) = 0.48 uM Inhibition of human urokinase using benzyloxycarbonyl-Gly-Gly-Arg-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis ChEMBL. 23844670
Inhibition (binding) Inhibition of human plasma kallikrein using benzyloxycarbonyl-Phe-Arg-7-amino-4-methylcoumarin as substrate at 50 uM by fluorescence microplate reader analysis ChEMBL. 23844670
Inhibition (binding) Inhibition of human spleen cathepsin D using MOCAc-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Lys (Dnp)-D-Arg-NH2 as substrate at 50 uM by fluorescence microplate reader analysis ChEMBL. 23844670
Inhibition (binding) Reversible inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate at 5 uM after 1 to 2 hrs by fluorescence microplate reader analysis ChEMBL. 23844670

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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