Detailed information for compound 1594610

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 320.345 | Formula: C18H16N4O2
  • H donors: 1 H acceptors: 2 LogP: 4.63 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1nn(c2n1c1cccc(c1[nH]c2)C)c1ccccc1
  • InChi: 1S/C18H16N4O2/c1-12-7-6-10-14-16(12)19-11-15-21(14)17(18(23)24-2)20-22(15)13-8-4-3-5-9-13/h3-11,19H,1-2H3
  • InChiKey: IGZVITYOYQXJDG-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
Trichomonas vaginalis beta-hexosaminidase, putative 0.0226 0.5766 1
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.0324 0.8823 1
Plasmodium falciparum telomerase reverse transcriptase 0.0088 0.1478 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.0088 0.1478 1
Entamoeba histolytica beta-N-acetylhexosaminidase, putative 0.0362 1 0.5
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0088 0.1478 1
Trichomonas vaginalis beta-hexosaminidase B, putative 0.0226 0.5766 1
Echinococcus multilocularis beta hexosaminidase subunit beta 0.0362 1 1
Trichomonas vaginalis beta-hexosaminidase, putative 0.0226 0.5766 1
Echinococcus granulosus beta hexosaminidase subunit beta 0.0362 1 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0088 0.1478 1
Wolbachia endosymbiont of Brugia malayi DNA polymerase I 0.0058 0.0522 0.5
Schistosoma mansoni beta-hexosaminidase B 0.0362 1 0.5
Mycobacterium tuberculosis Probable DNA polymerase I PolA 0.0058 0.0522 1
Mycobacterium leprae PROBABLE DNA POLYMERASE I POLA 0.0058 0.0522 0.5
Entamoeba histolytica beta-N-acetylhexosaminidase, beta subunit 0.0362 1 0.5
Trichomonas vaginalis beta-hexosaminidase, putative 0.0226 0.5766 1
Loa Loa (eye worm) glycosyl hydrolase family 20 0.0362 1 1
Treponema pallidum DNA polymerase I (polA) 0.0058 0.0522 0.5
Entamoeba histolytica beta-N-acetylhexosaminidase, putative 0.0362 1 0.5
Toxoplasma gondii RNA-directed DNA polymerase 0.0088 0.1478 0.5
Chlamydia trachomatis DNA polymerase I 0.0058 0.0522 0.5
Brugia malayi Telomerase reverse transcriptase 0.0235 0.6063 0.5455
Leishmania major telomerase reverse transcriptase, putative 0.0088 0.1478 1
Mycobacterium ulcerans DNA polymerase I 0.0058 0.0522 1
Trypanosoma brucei telomerase reverse transcriptase 0.0088 0.1478 1
Schistosoma mansoni beta-hexosaminidase B 0.0362 1 0.5
Giardia lamblia Telomerase catalytic subunit 0.0088 0.1478 0.5
Entamoeba histolytica beta-N-acetylhexosaminidase, alpha subunit 0.0362 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 64 uM Cytotoxicity against human MRC5 cells after 4 to 7 days using alamar blue/resazurin staining by fluorescence assay ChEMBL. 22197138
IC50 (functional) = 64 uM Antiparasitic activity against nifurtimox-sensitive amastigotes of Trypanosoma cruzi Tulahuen expressing LacZ gene infected in human MRC5 cells using chlorophenolred b-Dgalacto-pyranoside as substrate by colorimetric method ChEMBL. 22197138
IC50 (functional) = 64 uM Antiparasitic activity against amastigotes of Leishmania infantum infected in mouse peritoneal macrophages after 5 days using giemsa staining by microscopic analysis ChEMBL. 22197138
IC50 (functional) = 64 uM Antiparasitic activity against trypomastigote form of drug-sensitive Trypanosoma brucei assessed as inhibition of parasite growth after 4 days using alamar blue/resazurin staining by fluorimetric method ChEMBL. 22197138
IC50 (functional) = 64 uM Antimalarial activity against chloroquine-sensitive Plasmodium falciparum GHA infected in human erythrocytes assessed as parasite growth after 72 hrs by malstat reagent based spectrophotometric method ChEMBL. 22197138

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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