Detailed information for compound 509258

Basic information

Technical information
  • TDR Targets ID: 509258
  • Name: 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl] oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
  • MW: 496.481 | Formula: C26H23F3N4O3
  • H donors: 2 H acceptors: 2 LogP: 6.7 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccccc1n1nc(cc1Oc1ccccc1NC(=O)Nc1ccc(cc1)OC(F)(F)F)C
  • InChi: 1S/C26H23F3N4O3/c1-3-18-8-4-6-10-22(18)33-24(16-17(2)32-33)35-23-11-7-5-9-21(23)31-25(34)30-19-12-14-20(15-13-19)36-26(27,28)29/h4-16H,3H2,1-2H3,(H2,30,31,34)
  • InChiKey: XWICMDWOWXTZPX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[2-[2-(2-ethylphenyl)-5-methyl-pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
  • 1-[2-[[2-(2-ethylphenyl)-5-methyl-3-pyrazolyl]oxy]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens purinergic receptor P2Y, G-protein coupled, 1 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyroglutamylated rfamide peptide receptor purinergic receptor P2Y, G-protein coupled, 1 373 aa 393 aa 17.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0199 0.5626 0.5626
Echinococcus granulosus kinesin family 1 0.0228 0.6564 0.6543
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0076 0.175 0.175
Schistosoma mansoni hypothetical protein 0.0337 1 1
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0076 0.175 0.1699
Schistosoma mansoni kinesin eg-5 0.003 0.0278 0.0278
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0076 0.175 1
Brugia malayi Bromodomain containing protein 0.0076 0.1739 0.9934
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0072 0.1607 1
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0032 0.0341 0.1268
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0076 0.175 0.1699
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.004 0.0605 0.0954
Loa Loa (eye worm) GMP reductase 0.0032 0.0341 0.1951
Echinococcus multilocularis kinesin family 1 0.0228 0.6564 0.6543
Loa Loa (eye worm) kinesin-like protein KLP2 0.003 0.0278 0.159
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0076 0.175 0.5
Brugia malayi Bromodomain containing protein 0.0039 0.0565 0.2655
Trypanosoma cruzi GMP reductase 0.0076 0.175 0.5
Brugia malayi Kinesin motor domain containing protein 0.003 0.0278 0.0877
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0076 0.175 1
Schistosoma mansoni bromodomain containing protein 0.0064 0.1365 0.1365
Echinococcus multilocularis geminin 0.0337 1 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0567 0.3243
Brugia malayi GMP reductase 0.0032 0.0341 0.1268
Loa Loa (eye worm) hypothetical protein 0.0072 0.1603 0.9157
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0032 0.0341 0.1268
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0076 0.175 0.5
Trypanosoma cruzi GMP reductase 0.0076 0.175 0.5
Schistosoma mansoni hypothetical protein 0.0337 1 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.0489 0.0431
Loa Loa (eye worm) hypothetical protein 0.0041 0.0643 0.3675
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0076 0.175 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.0489 0.0431
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0076 0.175 1
Entamoeba histolytica kinesin, putative 0.003 0.0278 0.5
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0072 0.1607 1
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0072 0.1607 0.8869
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0076 0.175 1
Onchocerca volvulus Putative GMP reductase 0.0032 0.0341 0.5
Leishmania major guanosine monophosphate reductase 0.0076 0.175 0.5
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0076 0.175 0.5
Loa Loa (eye worm) IMP dehydrogenase 1 0.0076 0.175 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0061 0.0061
Leishmania major inosine-5-monophosphate dehydrogenase 0.0076 0.175 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.006 0.125 0.1196
Toxoplasma gondii IMP dehydrogenas 0.0076 0.175 1
Trypanosoma brucei GMP reductase 0.0076 0.175 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0076 0.175 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.006 0.125 0.1196
Giardia lamblia Kinesin-5 0.003 0.0278 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0704 0.4025

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.4 uM Inhibition of ADP-induced P-selectin expression in human platelets ChEMBL. 18445527
IC50 (functional) = 2.32 uM Inhibition of ADP-induced platelet aggregation in human platelets ChEMBL. 18445527
Ki (binding) = 0.05 uM Binding affinity to human P2Y1 receptor ChEMBL. 18445527
Ki (binding) = 0.05 uM Binding affinity to human P2Y1 receptor ChEMBL. 18445527

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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