Detailed information for compound 14163

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 388.376 | Formula: C21H16N4O4
  • H donors: 2 H acceptors: 5 LogP: 2.53 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cn1)NC(=O)c1c(O)c2cccnc2n(c1=O)c1ccccc1
  • InChi: 1S/C21H16N4O4/c1-29-16-10-9-13(12-23-16)24-20(27)17-18(26)15-8-5-11-22-19(15)25(21(17)28)14-6-3-2-4-7-14/h2-12,26H,1H3,(H,24,27)
  • InChiKey: DWOYLJHXYBPRPE-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
Schistosoma mansoni hypothetical protein 0.0672 1 1
Trypanosoma cruzi ion transport protein, putative 0.0569 0.8373 0.5
Leishmania major ion transport protein-like protein 0.0569 0.8373 1
Echinococcus multilocularis small conductance calcium activated potassium 0.0672 1 1
Echinococcus granulosus potassium channel KvQLT family member kqt 1 0.0134 0.1508 0.1177
Schistosoma mansoni red protein (ik factor) (cytokine ik) 0.011 0.1144 0.0744
Brugia malayi Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog 0.0134 0.1508 1
Loa Loa (eye worm) hypothetical protein 0.0337 0.4715 0.4555
Echinococcus multilocularis sodium channel protein 0.0253 0.3395 0.3138
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0253 0.3395 0.3138
Loa Loa (eye worm) hypothetical protein 0.0113 0.118 0.0913
Echinococcus granulosus potassium voltage gated channel protein 0.0113 0.118 0.0836
Plasmodium vivax hypothetical protein, conserved 0.0046 0.0135 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0062 0.0375 0.0084
Schistosoma mansoni calcium-activated potassium channel 0.0639 0.9483 0.946
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0069 0.0494 1
Schistosoma mansoni voltage-gated potassium channel 0.0113 0.118 0.0782
Schistosoma mansoni calcium-activated potassium channel 0.0672 1 1
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0113 0.118 0.0836
Brugia malayi Suppressor of mec and unc defects protein 0.011 0.1144 0.6789
Echinococcus multilocularis potassium voltage gated channel protein 0.0113 0.118 0.0836
Plasmodium falciparum RED-like protein, putative 0.0046 0.0135 0.5
Loa Loa (eye worm) hypothetical protein 0.0672 1 1
Echinococcus multilocularis Protein Red 0.011 0.1144 0.0799
Echinococcus granulosus Protein Red 0.011 0.1144 0.0799
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0113 0.118 0.7105
Mycobacterium ulcerans ion transport protein 0.0114 0.1201 0.5
Loa Loa (eye worm) hypothetical protein 0.0302 0.417 0.3994
Toxoplasma gondii RED family protein 0.011 0.1144 0.5
Loa Loa (eye worm) hypothetical protein 0.011 0.1144 0.0876
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.0134 0.1508 0.1177
Schistosoma mansoni voltage-gated potassium channel KCNQ 0.0134 0.1508 0.1124
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0109 0.1117 0.0771
Trypanosoma cruzi ion transport protein, putative 0.0569 0.8373 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0113 0.118 0.0782
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0069 0.0494 1
Loa Loa (eye worm) voltage-gated potassium channel 0.0108 0.111 0.0841
Echinococcus granulosus sodium channel protein 0.0253 0.3395 0.3138

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = -10.2 % Inhibition of carrageenan-induced rat's paw edema (CPE) after peroral administration of 100 mg/kg dose. ChEMBL. 1552506
Inhibition (functional) = 13.1 % Inhibition of Zymosan-induced rat's paw edema(ZPE) after peroral administration of 100 mg/kg dose. ChEMBL. 1552506
Inhibition (functional) = 19.5 % Compound was tested for the inhibition of rat reversed passive Arthus pleurisy after peroral administration of 100 mg/kg dose at 0.66 mL of exudate volume with 0.82 mL of control (injected intrapleurally) ChEMBL. 1552506
Inhibition (functional) = 22.2 % Compound was tested for the inhibition of rat reversed passive Arthus pleurisy after peroral administration of 100 mg/kg dose at 5.76*10e6 no of cells with 7.4*10e6 cells of control ChEMBL. 1552506
Swelling (functional) = 53 % Antiinflammatory activity of the compound on Zymosan-induced rat's paw edema(ZPE) after peroral administration of 100 mg/kg dose with control swelling of 61.0% ChEMBL. 1552506
Swelling (functional) = 72.3 % Antiinflammatory activity of the compound on Carrageenan rat's paw edema(CPE) after peroral administration of 100 mg/kg dose with control swelling of 73.7% ChEMBL. 1552506

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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