Detailed information for compound 13825

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 337.372 | Formula: C19H19N3O3
  • H donors: 2 H acceptors: 4 LogP: 3.54 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCNC(=O)c1c(O)c2cccnc2n(c1=O)c1ccccc1
  • InChi: 1S/C19H19N3O3/c1-2-3-11-21-18(24)15-16(23)14-10-7-12-20-17(14)22(19(15)25)13-8-5-4-6-9-13/h4-10,12,23H,2-3,11H2,1H3,(H,21,24)
  • InChiKey: SZDRSQCLVCGETO-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
Loa Loa (eye worm) hypothetical protein 0.004 0.0687 0.0687
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1378 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0266 0.0266
Brugia malayi Glycosyl hydrolase family 20, catalytic domain containing protein 0.0173 0.541 0.769
Schistosoma mansoni metabotropic glutamate receptor 0.0151 0.4644 0.4644
Schistosoma mansoni hypothetical protein 0.0302 1 1
Echinococcus granulosus importin subunit beta 1 0.0028 0.0266 0.0266
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1378 0.1378
Brugia malayi Telomerase reverse transcriptase 0.0219 0.7035 1
Brugia malayi Glycosyl hydrolase family 20, catalytic domain containing protein 0.004 0.0687 0.0977
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.0301 0.9957 1
Leishmania major mitochondrial structure specific endonuclease I (SSE-1), putative 0.0038 0.0617 0.2827
Plasmodium vivax 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.0038 0.0617 0.2827
Plasmodium vivax telomerase reverse transcriptase, putative 0.0082 0.2181 1
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0046 0.0907 0.0907
Loa Loa (eye worm) glutamate receptor 0.0071 0.1788 0.1788
Echinococcus multilocularis snurportin 1 0.0302 1 1
Onchocerca volvulus Hexosaminidase D homolog 0.004 0.0687 0.0398
Trichomonas vaginalis beta-hexosaminidase, putative 0.004 0.0687 0.2215
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0266 0.1218
Mycobacterium leprae PROBABLE DNA POLYMERASE I POLA 0.0054 0.117 0.5
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0075 0.0243
Plasmodium falciparum telomerase reverse transcriptase 0.0082 0.2181 1
Schistosoma mansoni beta-hexosaminidase B 0.0173 0.541 0.541
Loa Loa (eye worm) hypothetical protein 0.004 0.0687 0.0687
Echinococcus granulosus beta hexosaminidase subunit alpha 0.0108 0.3102 0.3102
Treponema pallidum DNA polymerase I (polA) 0.0054 0.117 0.5
Echinococcus granulosus metabotropic glutamate receptor 5 0.0223 0.7173 0.7173
Entamoeba histolytica beta-N-acetylhexosaminidase, putative 0.0173 0.541 1
Chlamydia trachomatis DNA polymerase I 0.0054 0.117 0.5
Brugia malayi metabotropic glutamate receptor type 2 0.0088 0.2393 0.3401
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0223 0.7173 0.7173
Entamoeba histolytica beta-N-acetylhexosaminidase, putative 0.0173 0.541 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0303 0.0303
Echinococcus multilocularis beta hexosaminidase subunit alpha 0.0108 0.3102 0.3102
Wolbachia endosymbiont of Brugia malayi DNA polymerase I 0.0054 0.117 0.5
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0164 0.5083 0.7226
Loa Loa (eye worm) glutamate receptor 0.0181 0.5688 0.5688
Trypanosoma brucei mitochondrial structure specific endonuclease I (SSE-1), putative 0.0038 0.0617 0.2827
Plasmodium falciparum importin beta, putative 0.0028 0.0266 0.1218
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0266 0.1218
Brugia malayi Glycosyl hydrolase family 20, catalytic domain containing protein 0.004 0.0687 0.0977
Giardia lamblia Telomerase catalytic subunit 0.0082 0.2181 1
Echinococcus multilocularis GPCR, family 3, C terminal 0.0029 0.0303 0.0303
Leishmania major telomerase reverse transcriptase, putative 0.0082 0.2181 1
Echinococcus multilocularis beta hexosaminidase subunit beta 0.0173 0.541 0.541
Toxoplasma gondii RNA-directed DNA polymerase 0.0082 0.2181 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0082 0.2181 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.1378 0.1378
Trichomonas vaginalis beta-hexosaminidase, putative 0.0108 0.3102 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0206 0.6569 0.6569
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.1378 0.6318
Mycobacterium tuberculosis Probable DNA polymerase I PolA 0.0054 0.117 0.7263
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0075 0.0345
Schistosoma mansoni beta-hexosaminidase B 0.0173 0.541 0.541
Schistosoma mansoni metabotropic glutamate receptor 0.0088 0.2393 0.2393
Plasmodium vivax importin-beta 2, putative 0.0028 0.0266 0.1218
Brugia malayi Metabotropic glutamate receptor precursor. 0.0181 0.5688 0.8085
Brugia malayi Receptor family ligand binding region containing protein 0.0046 0.0907 0.129
Leishmania major importin beta-1 subunit, putative 0.0023 0.0075 0.0345
Entamoeba histolytica beta-N-acetylhexosaminidase, alpha subunit 0.0173 0.541 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.1378 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0075 0.0243
Echinococcus granulosus metabotropic glutamate receptor 2 0.0151 0.4644 0.4644
Echinococcus granulosus GPCR family 3 C terminal 0.0029 0.0303 0.0303
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0266 0.0266
Echinococcus granulosus beta hexosaminidase subunit beta 0.0173 0.541 0.541
Trichomonas vaginalis beta-hexosaminidase, putative 0.0108 0.3102 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1378 1
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0029 0.0303 0.0431
Schistosoma mansoni importin beta-1 0.0028 0.0266 0.0266
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0151 0.4644 0.4644
Entamoeba histolytica hypothetical protein 0.0023 0.0075 0.0139
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0075 0.0243
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.0038 0.0617 0.2827
Trichomonas vaginalis beta-hexosaminidase, putative 0.0108 0.3102 1
Brugia malayi Importin beta-1 subunit 0.0028 0.0266 0.0378
Trichomonas vaginalis beta-hexosaminidase B, putative 0.0108 0.3102 1
Entamoeba histolytica beta-N-acetylhexosaminidase, beta subunit 0.0173 0.541 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0082 0.2181 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0907 0.0907
Mycobacterium ulcerans DNA polymerase I 0.0054 0.117 0.7263
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1378 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1378 0.1378
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.1378 0.6318
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0266 0.1218
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0302 1 1
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.0038 0.0617 0.2827
Plasmodium falciparum 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.0038 0.0617 0.2827
Loa Loa (eye worm) glycosyl hydrolase family 20 0.0173 0.541 0.541
Trypanosoma brucei telomerase reverse transcriptase 0.0082 0.2181 1
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0046 0.0907 0.0907
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.1378 0.1378
Loa Loa (eye worm) hypothetical protein 0.0223 0.7173 0.7173
Schistosoma mansoni hypothetical protein 0.0029 0.0303 0.0303
Brugia malayi RNA, U transporter 1 0.008 0.2121 0.3014

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = -36.7 % Compound was tested for the inhibition of rat reversed passive Arthus pleurisy after peroral administration of 100 mg/kg dose at 0.72 mL of exudate volume with 0.54 mL of control (injected intrapleurally) ChEMBL. 1552506
Inhibition (functional) = 7.7 % Compound was tested for the inhibition of rat reversed passive Arthus pleurisy after peroral administration of 100 mg/kg dose at 3.82*10e6 no of cells with 3.62*10e6 cells of control ChEMBL. 1552506
Inhibition (functional) = 12.8 % Inhibition of Zymosan-induced rat's paw edema(ZPE) after peroral administration of 100 mg/kg dose. ChEMBL. 1552506
Inhibition (functional) = 20.4 % Inhibition of carrageenan-induced rat's paw edema (CPE) after peroral administration of 100 mg/kg dose. ChEMBL. 1552506
Swelling (functional) = 51.1 % Antiinflammatory activity of the compound on Carrageenan rat's paw edema(CPE) after peroral administration of 100 mg/kg dose with control swelling of 64.2% ChEMBL. 1552506
Swelling (functional) = 62.5 % 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 71.7% 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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