Detailed information for compound 1823649

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 304.732 | Formula: C14H13ClN4O2
  • H donors: 3 H acceptors: 1 LogP: 2.79 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=NC(=O)c1ccc2c(c1)Nc1c(O2)cccc1)N.Cl
  • InChi: 1S/C14H12N4O2.ClH/c15-14(16)18-13(19)8-5-6-12-10(7-8)17-9-3-1-2-4-11(9)20-12;/h1-7,17H,(H4,15,16,18,19);1H
  • InChiKey: JLNVKEUTCWCEKQ-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 5-hydroxytryptamine (serotonin) receptor 2B, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 7, adenylate cyclase-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
Echinococcus granulosus hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133074 All targets in OG5_133074
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
Echinococcus multilocularis conserved hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
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 multilocularis conserved hypothetical protein 0.0833 0.9922 1
Toxoplasma gondii NEDD8-activating enzyme E1 catalytic subunit 0.0346 0.3268 0.5
Leishmania major ubiquitin activating enzyme, putative 0.0107 0 0.5
Plasmodium vivax ubiquitin-activating enzyme E1C, putative 0.0107 0 0.5
Trypanosoma brucei NEDD8 activating enzyme subunit, putative 0.0107 0 0.5
Echinococcus multilocularis biogenic amine (5HT) receptor 0.046 0.4824 0.2338
Echinococcus granulosus biogenic amine 5HT receptor 0.046 0.4824 0.2311
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.025 0.1949 1
Trypanosoma cruzi ubiquitin activating enzyme, putative 0.0107 0 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.046 0.4824 1
Brugia malayi Ectopic membrane ruffles in embryo protein 1 0.0346 0.3268 0.5
Trypanosoma cruzi ubiquitin activating enzyme, putative 0.0107 0 0.5
Plasmodium falciparum NEDD8-activating enzyme E1 catalytic subunit, putative 0.0107 0 0.5
Loa Loa (eye worm) ectopic membrane ruffles in embryo protein 1 0.0346 0.3268 0.5
Entamoeba histolytica ubiquitin-activating enzyme, putative 0.0346 0.3268 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 3.6 nM Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 cells by liquid scintillation counting analysis ChEMBL. 24189186
Ki (binding) = 144 nM Displacement of [3H]5-HT from human 5-HT7 receptor expressed in CHO cells by liquid scintillation counting analysis ChEMBL. 24189186

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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