Detailed information for compound 1900178

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 439.426 | Formula: C25H20F3NO3
  • H donors: 2 H acceptors: 2 LogP: 5.39 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCNC(=O)c1cccc(c1)c1cccc2c1oc(c2)Cc1cccc(c1)C(F)(F)F
  • InChi: 1S/C25H20F3NO3/c26-25(27,28)20-8-1-4-16(12-20)13-21-15-18-6-3-9-22(23(18)32-21)17-5-2-7-19(14-17)24(31)29-10-11-30/h1-9,12,14-15,30H,10-11,13H2,(H,29,31)
  • InChiKey: QQZZDROQPZPZKA-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 G protein-coupled receptor 52 Starlite/ChEMBL References

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
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0037 0.152 0.6534
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0094 0.6245 1
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0072 0.44 1
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0047 0.2327 1
Toxoplasma gondii DNA topoisomerase family protein 0.0047 0.2327 0.5288
Loa Loa (eye worm) hypothetical protein 0.0116 0.81 0.81
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.0024 0.0482 0.207
Leishmania major hypothetical protein, conserved 0.0029 0.0908 0.1454
Treponema pallidum DNA topoisomerase I (topA) 0.0094 0.6245 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0139 1 1
Leishmania major DNA topoisomerase 1A 0.0047 0.2327 0.3726
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.0908 0.3903
Mycobacterium tuberculosis DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) (nicking-c 0.0022 0.032 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0037 0.152 0.6534
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0116 0.81 0.81
Trypanosoma brucei DNA topoisomerase III, putative 0.0047 0.2327 1
Loa Loa (eye worm) DNA topoisomerase III 0.0047 0.2327 0.2327
Schistosoma mansoni hypothetical protein 0.0037 0.152 0.2434
Plasmodium falciparum DNA topoisomerase 3, putative 0.0047 0.2327 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0116 0.81 0.81
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0024 0.0482 0.0482
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0037 0.152 0.152
Brugia malayi DNA topoisomerase III 0.0047 0.2327 0.2327
Leishmania major DNA topoisomerase III, putative 0.0094 0.6245 1
Mycobacterium ulcerans DNA topoisomerase I 0.0047 0.2327 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0037 0.152 0.152
Plasmodium vivax DNA topoisomerase 3, putative 0.0047 0.2327 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0037 0.152 0.6534
Trypanosoma cruzi DNA topoisomerase III, putative 0.0047 0.2327 1
Brugia malayi hypothetical protein 0.0029 0.0908 0.0908
Brugia malayi hypothetical protein 0.0019 0.0046 0.0046
Schistosoma mansoni hypothetical protein 0.0037 0.152 0.2434
Giardia lamblia DNA topoisomerase III 0.0047 0.2327 1
Wolbachia endosymbiont of Brugia malayi topoisomerase IA, TopA 0.0094 0.6245 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0908 0.3903
Toxoplasma gondii SWI2/SNF2-containing protein 0.0047 0.2393 0.5439
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0908 0.3903
Loa Loa (eye worm) hypothetical protein 0.0079 0.5054 0.5054
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.0024 0.0482 0.207
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.0908 0.2064
Echinococcus granulosus GPCR family 2 0.0037 0.152 0.6534
Brugia malayi DNA topoisomerase III beta-1 0.0024 0.0482 0.0482
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0024 0.0482 0.0771
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0116 0.81 0.81
Loa Loa (eye worm) MH2 domain-containing protein 0.0139 1 1
Brugia malayi Latrophilin receptor protein 2 0.0037 0.152 0.152
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0908 0.3903
Mycobacterium leprae Probable DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) ( 0.0047 0.2327 0.5
Entamoeba histolytica DNA topoisomerase III, putative 0.0047 0.2327 1
Schistosoma mansoni hypothetical protein 0.0037 0.152 0.2434
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0047 0.2327 0.5
Echinococcus multilocularis GPCR, family 2 0.0037 0.152 0.6534
Trypanosoma brucei DNA topoisomerase III, putative 0.0024 0.0482 0.207
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0908 0.3903
Trypanosoma cruzi DNA topoisomerase III, putative 0.0024 0.0482 0.207
Loa Loa (eye worm) hypothetical protein 0.0037 0.152 0.152
Echinococcus multilocularis rho GTPase activating protein 20 0.0047 0.2327 1
Chlamydia trachomatis DNA topoisomerase I 0.0094 0.6245 0.5
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0047 0.2327 1
Schistosoma mansoni hypothetical protein 0.0037 0.152 0.2434
Leishmania major DNA topoisomerase III, putative 0.0024 0.0482 0.0771
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0037 0.152 0.6534
Loa Loa (eye worm) hypothetical protein 0.0029 0.0908 0.0908
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0047 0.2327 1
Brugia malayi latrophilin 2 splice variant baaae 0.0079 0.5054 0.5054
Trypanosoma brucei DNA topoisomerase IA, putative 0.0047 0.2327 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0908 0.3903
Onchocerca volvulus 0.0024 0.0482 0.5
Trypanosoma cruzi DNA topoisomerase III, putative 0.0047 0.2327 1
Schistosoma mansoni hypothetical protein 0.0079 0.5054 0.8094
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0047 0.2327 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 7.46 Agonist activity at human GPR52 expressed in CHO cells assessed as cAMP production after 30 mins by Alphascreen assay ChEMBL. 24884590
Emax (binding) = 74.8 % Agonist activity at human GPR52 expressed in CHO cells assessed as cAMP production after 30 mins by Alphascreen assay relative to N-(2-Hydroxyethyl)-3-{2-[3-(trifluoromethyl)benzyl]-1-benzofuran-4-yl}benzamide ChEMBL. 24884590

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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