Detailed information for compound 1703121

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 408.452 | Formula: C25H20N4O2
  • H donors: 1 H acceptors: 3 LogP: 3.98 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc2c(c1)c(=O)n(n2c1ccc2c(c1)cccc2)C)Cc1cccnc1
  • InChi: 1S/C25H20N4O2/c1-28-25(31)22-15-20(27-24(30)13-17-5-4-12-26-16-17)9-11-23(22)29(28)21-10-8-18-6-2-3-7-19(18)14-21/h2-12,14-16H,13H2,1H3,(H,27,30)
  • InChiKey: ROVJDFKHYKDXFX-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 Rap guanine nucleotide exchange factor (GEF) 4 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131726 All targets in OG5_131726
Brugia malayi N-terminal motif family protein Get druggable targets OG5_131726 All targets in OG5_131726
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog Get druggable targets OG5_131726 All targets in OG5_131726
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable aminotransferase 0.0151 0.3792 1
Echinococcus granulosus ornithine aminotransferase 0.0021 0.0068 0.0663
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0151 0.3792 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0039 0.0583 0.5
Echinococcus granulosus glutamate receptor 2 0.0023 0.0119 0.1163
Loa Loa (eye worm) hypothetical protein 0.0366 1 1
Echinococcus granulosus nmda type glutamate receptor 0.0055 0.1025 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0328 0.0328
Loa Loa (eye worm) hypothetical protein 0.0187 0.4843 0.4843
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0021 0.0068 0.1067
Leishmania major C-8 sterol isomerase-like protein 0.0366 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.0637 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0021 0.0068 0.5
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0151 0.3792 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0366 1 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0023 0.0119 0.1163
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0023 0.0119 0.1163
Mycobacterium ulcerans hypothetical protein 0.0151 0.3792 1
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0039 0.0583 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1187 0.1187
Chlamydia trachomatis glutamine binding protein 0.0039 0.0583 1
Echinococcus multilocularis glutamate receptor 2 0.0023 0.0119 0.1163
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0039 0.0583 0.1384
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0218 0.5737 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0023 0.0119 0.1871
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0328 1
Loa Loa (eye worm) hypothetical protein 0.006 0.1187 0.1187
Echinococcus multilocularis Aminotransferase class III 0.0021 0.0068 0.0663
Brugia malayi N-terminal motif family protein 0.0218 0.5737 0.5737
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1187 0.1187
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0039 0.0583 0.5
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0039 0.0583 0.1384
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0151 0.3792 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0637 0.0637
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0328 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0637 0.0637
Brugia malayi hypothetical protein 0.002 0.0017 0.0017
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0151 0.3792 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0055 0.1025 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0366 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0023 0.0119 0.1163
Echinococcus multilocularis ornithine aminotransferase 0.0021 0.0068 0.0663
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0023 0.0119 0.1163
Echinococcus multilocularis ornithine aminotransferase 0.0021 0.0068 0.0663
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0021 0.0068 0.0068
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0023 0.0119 0.1163
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0328 1
Echinococcus multilocularis nmda type glutamate receptor 0.0055 0.1025 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0023 0.0119 0.1163
Loa Loa (eye worm) hypothetical protein 0.0218 0.5737 0.5737
Echinococcus granulosus Aminotransferase class III 0.0021 0.0068 0.0663
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0023 0.0119 0.1163
Brugia malayi hypothetical protein 0.003 0.0328 0.0328
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0328 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1187 0.1187
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0023 0.0119 0.1163

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) 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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