Detailed information for compound 1851226

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 290.319 | Formula: C17H14N4O
  • H donors: 2 H acceptors: 2 LogP: 3.38 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1c([nH]n(c1=O)c1nc2c([nH]1)cccc2)c1ccccc1
  • InChi: 1S/C17H14N4O/c1-11-15(12-7-3-2-4-8-12)20-21(16(11)22)17-18-13-9-5-6-10-14(13)19-17/h2-10,20H,1H3,(H,18,19)
  • InChiKey: QMSKOZRAQNKEPN-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 alkB, alkylation repair homolog 3 (E. coli) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_134523 All targets in OG5_134523
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_134523 All targets in OG5_134523
Mycobacterium leprae Conserved hypothetical protein Get druggable targets OG5_134523 All targets in OG5_134523
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 0.0031 0.0862 0.1585
Trypanosoma cruzi hypothetical protein, conserved 0.0031 0.0862 0.5
Toxoplasma gondii kringle domain-containing protein 0.0031 0.0862 0.5
Mycobacterium ulcerans hypothetical protein 0.023 1 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.023 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0497 0.5767
Brugia malayi hypothetical protein 0.0031 0.0854 0.9917
Entamoeba histolytica hypothetical protein 0.0031 0.0854 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0031 0.0854 0.1553
Plasmodium falciparum cysteine repeat modular protein 1 0.0031 0.0862 0.5
Onchocerca volvulus 0.0031 0.0862 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0477 0.554
Brugia malayi Intermediate filament tail domain containing protein 0.0023 0.0497 0.5767
Echinococcus granulosus tissue type plasminogen activator 0.0031 0.0862 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0023 0.0497 0.5767
Echinococcus multilocularis tissue type plasminogen activator 0.0031 0.0862 1
Loa Loa (eye worm) intermediate filament protein 0.0023 0.0497 0.5767
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0074 0.2799 1
Loa Loa (eye worm) TK/ROR protein kinase 0.0031 0.0862 1
Brugia malayi Kringle domain containing protein 0.0031 0.0862 1
Entamoeba histolytica hypothetical protein 0.0031 0.0854 0.5
Schistosoma mansoni hypothetical protein 0.0031 0.0854 0.1553
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0031 0.0854 0.9803
Entamoeba histolytica hypothetical protein 0.0031 0.0854 0.5
Brugia malayi Protein kinase domain containing protein 0.0031 0.0862 1
Brugia malayi intermediate filament protein 0.0023 0.0497 0.5767
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0031 0.0862 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0862 1
Leishmania major hypothetical protein, conserved 0.0031 0.0862 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0031 0.0854 0.9803
Entamoeba histolytica hypothetical protein 0.0031 0.0854 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10 uM Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis ChEMBL. 24461353
Inhibition (binding) = -11 % Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate at 10 mM after 1 hr by RT-PCR analysis ChEMBL. 24461353

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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