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
Schistosoma mansoni importin beta-1 0.0028 0.0266 0.0266
Schistosoma mansoni hypothetical protein 0.0029 0.0303 0.0303
Loa Loa (eye worm) hypothetical protein 0.0223 0.7173 0.7173
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1378 0.1378
Echinococcus granulosus GPCR family 3 C terminal 0.0029 0.0303 0.0303
Brugia malayi Receptor family ligand binding region containing protein 0.0046 0.0907 0.129
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1378 0.1378
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.1378 0.1378
Mycobacterium ulcerans DNA polymerase I 0.0054 0.117 0.7263
Echinococcus multilocularis beta hexosaminidase subunit beta 0.0173 0.541 0.541
Echinococcus granulosus beta hexosaminidase subunit beta 0.0173 0.541 0.541
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0029 0.0303 0.0431
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.1378 0.6318
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0266 0.0266
Leishmania major importin beta-1 subunit, putative 0.0023 0.0075 0.0345
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.0038 0.0617 0.2827
Toxoplasma gondii RNA-directed DNA polymerase 0.0082 0.2181 1
Entamoeba histolytica beta-N-acetylhexosaminidase, alpha subunit 0.0173 0.541 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0907 0.0907
Leishmania major mitochondrial structure specific endonuclease I (SSE-1), putative 0.0038 0.0617 0.2827
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0266 0.1218
Schistosoma mansoni hypothetical protein 0.0302 1 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0206 0.6569 0.6569
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1378 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0075 0.0243
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0046 0.0907 0.0907
Loa Loa (eye worm) hypothetical protein 0.004 0.0687 0.0687
Brugia malayi Importin beta-1 subunit 0.0028 0.0266 0.0378
Plasmodium falciparum importin beta, putative 0.0028 0.0266 0.1218
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.0038 0.0617 0.2827
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.1378 0.1378
Echinococcus granulosus metabotropic glutamate receptor 2 0.0151 0.4644 0.4644
Trichomonas vaginalis beta-hexosaminidase B, putative 0.0108 0.3102 1
Loa Loa (eye worm) glycosyl hydrolase family 20 0.0173 0.541 0.541
Plasmodium vivax telomerase reverse transcriptase, putative 0.0082 0.2181 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0687 0.0687
Loa Loa (eye worm) glutamate receptor 0.0071 0.1788 0.1788
Loa Loa (eye worm) hypothetical protein 0.0029 0.0303 0.0303
Entamoeba histolytica hypothetical protein 0.0023 0.0075 0.0139
Schistosoma mansoni metabotropic glutamate receptor 0.0088 0.2393 0.2393
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0164 0.5083 0.7226
Wolbachia endosymbiont of Brugia malayi DNA polymerase I 0.0054 0.117 0.5
Plasmodium vivax 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.0038 0.0617 0.2827
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0151 0.4644 0.4644
Chlamydia trachomatis DNA polymerase I 0.0054 0.117 0.5
Trichomonas vaginalis beta-hexosaminidase, putative 0.004 0.0687 0.2215
Brugia malayi RNA, U transporter 1 0.008 0.2121 0.3014
Leishmania major telomerase reverse transcriptase, putative 0.0082 0.2181 1
Echinococcus multilocularis GPCR, family 3, C terminal 0.0029 0.0303 0.0303
Trichomonas vaginalis beta-hexosaminidase, putative 0.0108 0.3102 1
Trichomonas vaginalis beta-hexosaminidase, putative 0.0108 0.3102 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0082 0.2181 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0302 1 1
Schistosoma mansoni metabotropic glutamate receptor 0.0151 0.4644 0.4644
Trypanosoma brucei mitochondrial structure specific endonuclease I (SSE-1), putative 0.0038 0.0617 0.2827
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0266 0.1218
Plasmodium falciparum 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.0038 0.0617 0.2827
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0075 0.0345
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0082 0.2181 1
Onchocerca volvulus Hexosaminidase D homolog 0.004 0.0687 0.0398
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0075 0.0243
Echinococcus granulosus metabotropic glutamate receptor 5 0.0223 0.7173 0.7173
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1378 1
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0046 0.0907 0.0907
Brugia malayi Glycosyl hydrolase family 20, catalytic domain containing protein 0.004 0.0687 0.0977
Loa Loa (eye worm) glutamate receptor 0.0181 0.5688 0.5688
Plasmodium falciparum telomerase reverse transcriptase 0.0082 0.2181 1
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0075 0.0243
Schistosoma mansoni beta-hexosaminidase B 0.0173 0.541 0.541
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.0301 0.9957 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1378 1
Echinococcus granulosus importin subunit beta 1 0.0028 0.0266 0.0266
Mycobacterium leprae PROBABLE DNA POLYMERASE I POLA 0.0054 0.117 0.5
Entamoeba histolytica beta-N-acetylhexosaminidase, putative 0.0173 0.541 1
Trypanosoma brucei telomerase reverse transcriptase 0.0082 0.2181 1
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.1378 0.6318
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0223 0.7173 0.7173
Brugia malayi Glycosyl hydrolase family 20, catalytic domain containing protein 0.004 0.0687 0.0977
Plasmodium vivax importin-beta 2, putative 0.0028 0.0266 0.1218
Brugia malayi Metabotropic glutamate receptor precursor. 0.0181 0.5688 0.8085
Echinococcus multilocularis snurportin 1 0.0302 1 1
Entamoeba histolytica beta-N-acetylhexosaminidase, beta subunit 0.0173 0.541 1
Treponema pallidum DNA polymerase I (polA) 0.0054 0.117 0.5
Mycobacterium tuberculosis Probable DNA polymerase I PolA 0.0054 0.117 0.7263
Brugia malayi Glycosyl hydrolase family 20, catalytic domain containing protein 0.0173 0.541 0.769
Brugia malayi metabotropic glutamate receptor type 2 0.0088 0.2393 0.3401
Giardia lamblia Telomerase catalytic subunit 0.0082 0.2181 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.1378 1
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0266 0.1218
Brugia malayi Telomerase reverse transcriptase 0.0219 0.7035 1
Entamoeba histolytica beta-N-acetylhexosaminidase, putative 0.0173 0.541 1
Echinococcus multilocularis beta hexosaminidase subunit alpha 0.0108 0.3102 0.3102
Echinococcus granulosus beta hexosaminidase subunit alpha 0.0108 0.3102 0.3102
Schistosoma mansoni beta-hexosaminidase B 0.0173 0.541 0.541
Trichomonas vaginalis beta-hexosaminidase, putative 0.0108 0.3102 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0266 0.0266

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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