Detailed information for compound 1850852

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 242.276 | Formula: C13H14N4O
  • H donors: 1 H acceptors: 2 LogP: 2.07 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1c2ccccc2nc1n1[nH]c(c(c1=O)C)C
  • InChi: 1S/C13H14N4O/c1-8-9(2)15-17(12(8)18)13-14-10-6-4-5-7-11(10)16(13)3/h4-7,15H,1-3H3
  • InChiKey: DUFUGMITKXREKE-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 leprae Conserved 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 ulcerans 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1887 0.739
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1887 0.739
Entamoeba histolytica aldehyde-alcohol dehydrogenase 2, putative 0.0003 0 0.5
Entamoeba histolytica aldehyde-alcohol dehydrogenase 2, putative 0.0003 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.1887 1
Trypanosoma cruzi delta-1-pyrroline-5-carboxylate dehydrogenase, putative 0.0003 0 0.5
Trypanosoma cruzi aldehyde dehydrogenase, putative 0.0003 0 0.5
Trypanosoma brucei delta-1-pyrroline-5-carboxylate dehydrogenase, putative 0.0003 0 0.5
Giardia lamblia Alcohol dehydrogenase 0.0003 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1887 0.739
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1887 0.739
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.2553 0.2553
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.2553 0.2553
Trypanosoma cruzi aldehyde dehydrogenase, putative 0.0003 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1887 0.739
Trypanosoma brucei aldehyde dehydrogenase family, putative 0.0003 0 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.2553 0.2553
Trypanosoma cruzi aldehyde dehydrogenase family, putative 0.0003 0 0.5
Trypanosoma brucei aldehyde dehydrogenase family, putative 0.0003 0 0.5
Entamoeba histolytica aldehyde-alcohol dehydrogenase 2, putative 0.0003 0 0.5
Entamoeba histolytica aldehyde dehydrogenase 1, putative 0.0003 0 0.5
Trypanosoma cruzi aldehyde dehydrogenase, putative 0.0003 0 0.5
Trypanosoma brucei aldehyde dehydrogenase, putative 0.0003 0 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.2553 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1887 0.739
Wolbachia endosymbiont of Brugia malayi bifunctional proline dehydrogenase/pyrroline-5-carboxylate dehydrogenase 0.0003 0 0.5
Mycobacterium ulcerans hypothetical protein 0.023 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.023 1 1
Trypanosoma cruzi aldehyde dehydrogenase family, putative 0.0003 0 0.5
Treponema pallidum gamma-glutamyl phosphate reductase 0.0003 0 0.5
Trypanosoma cruzi aldehyde dehydrogenase, putative 0.0003 0 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.2553 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.2553 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1887 0.739
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.2553 1
Trypanosoma brucei aldehyde dehydrogenase, putative 0.0003 0 0.5
Trypanosoma cruzi pyrroline-5-carboxylate synthetase-like protein, putative 0.0003 0 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.2553 1
Trichomonas vaginalis succinate semialdehyde dehydrogenase, putative 0.0003 0 0.5
Trypanosoma cruzi pyrroline-5-carboxylate synthetase-like protein, putative 0.0003 0 0.5
Onchocerca volvulus Aldehyde dehydrogenase homolog 0.0003 0 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.2553 0.2553
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.2553 1
Trypanosoma cruzi aldehyde dehydrogenase family, putative 0.0003 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.1887 1
Trypanosoma cruzi delta-1-pyrroline-5-carboxylate dehydrogenase, putative 0.0003 0 0.5
Trypanosoma cruzi aldehyde dehydrogenase, putative 0.0003 0 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) = 21 % 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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