Detailed information for compound 1875381

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 292.335 | Formula: C17H16N4O
  • H donors: 1 H acceptors: 3 LogP: 2.44 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nn(c(c1/C=N/Cc1ccncc1)O)c1ccccc1
  • InChi: 1S/C17H16N4O/c1-13-16(12-19-11-14-7-9-18-10-8-14)17(22)21(20-13)15-5-3-2-4-6-15/h2-10,12,22H,11H2,1H3/b19-12+
  • InChiKey: BSFQFJCKLDPFEU-XDHOZWIPSA-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 lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
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 chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0839 0.0754
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.1265 0.1796
Schistosoma mansoni cpg binding protein 0.0037 0.4619 0.4619
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Leishmania major hypothetical protein, conserved 0.003 0.3713 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.3713 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.042 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Brugia malayi hypothetical protein 0.002 0.214 0.376
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Schistosoma mansoni cpg binding protein 0.0035 0.4331 0.4331
Schistosoma mansoni cpg binding protein 0.0037 0.4619 0.4619
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8854 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.3713 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Brugia malayi hypothetical protein 0.003 0.3713 0.8239
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.1265 0.1796
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.042 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.3713 0.5
Brugia malayi CXXC zinc finger family protein 0.0035 0.4331 1
Echinococcus granulosus cpg binding protein 0.0037 0.4619 1
Trichomonas vaginalis helicase, putative 0.0008 0.042 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.3713 0.5
Echinococcus multilocularis cpg binding protein 0.0037 0.4619 1
Schistosoma mansoni hypothetical protein 0.0014 0.1265 0.1265
Onchocerca volvulus 0.0035 0.4331 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.3713 0.8229
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0839 0.0754
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0531 0.0531
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.3713 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.3713 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4331 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.122 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.9185 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

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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