Detailed information for compound 1734460

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 330.38 | Formula: C21H18N2O2
  • H donors: 0 H acceptors: 3 LogP: 4.33 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(C)(C)C)Oc1cccc2c1ccc(n2)C#Cc1cccnc1
  • InChi: 1S/C21H18N2O2/c1-21(2,3)20(24)25-19-8-4-7-18-17(19)12-11-16(23-18)10-9-15-6-5-13-22-14-15/h4-8,11-14H,1-3H3
  • InChiKey: TVHWYYKQFNZDGI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.0054 0.1767 0.5
Entamoeba histolytica cdc48-like protein, putative 0.0054 0.1767 0.5
Toxoplasma gondii cell division protein CDC48CY 0.0057 0.1922 1
Brugia malayi valosin containing protein 0.0034 0.0676 0.0529
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.0054 0.1767 0.5
Schistosoma mansoni tyrosinase precursor 0.0211 1 1
Onchocerca volvulus 0.0211 1 1
Giardia lamblia AAA family ATPase 0.0034 0.0712 0.5
Toxoplasma gondii cell division protein CDC48AP 0.0034 0.0712 0.0000097958
Echinococcus granulosus transitional endoplasmic reticulum atpase 0.0057 0.1922 0.5
Trypanosoma brucei Valosin-containing protein 0.0054 0.1767 0.5
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0211 1 1
Loa Loa (eye worm) vesicle-fusing ATPase 0.0034 0.0676 0.0529
Loa Loa (eye worm) tyrosinase 1 0.0211 1 1
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0054 0.1767 0.1637
Schistosoma mansoni tyrosinase precursor 0.0211 1 1
Onchocerca volvulus 0.0211 1 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0211 1 1
Onchocerca volvulus 0.0211 1 1
Loa Loa (eye worm) hypothetical protein 0.0211 1 1
Loa Loa (eye worm) hypothetical protein 0.0211 1 1
Loa Loa (eye worm) ShTK domain-containing protein 0.0211 1 1
Brugia malayi Common central domain of tyrosinase family protein 0.0211 1 1
Mycobacterium ulcerans ATPase 0.0034 0.0712 0.5
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0211 1 1
Brugia malayi vesicle-fusing ATPase 0.0034 0.0676 0.0529
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.0054 0.1767 0.5
Onchocerca volvulus 0.0211 1 1
Loa Loa (eye worm) ShTK domain-containing protein 0.0211 1 1
Trypanosoma cruzi Valosin-containing protein, putative 0.0054 0.1767 0.5
Mycobacterium tuberculosis Putative conserved ATPase 0.0034 0.0712 0.5
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0057 0.1922 1
Trichomonas vaginalis spermatogenesis associated factor, putative 0.0057 0.1922 0.5
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0211 1 1
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.0054 0.1767 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0676 0.0529
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0057 0.1922 0.1795

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 10.56 % Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization at 1 uM by FDSS6000 assay ChEMBL. 23333207
Inhibition (binding) = 28.5 % Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization at 10 uM by FDSS6000 assay ChEMBL. 23333207

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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