Detailed information for compound 1820150

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 497.458 | Formula: C24H24F5N3O3
  • H donors: 1 H acceptors: 2 LogP: 4.74 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCC2(CC1)CCCN(C2)C(=O)c1c(F)cccc1F)Nc1ccc(cc1)OC(F)(F)F
  • InChi: 1S/C24H24F5N3O3/c25-18-3-1-4-19(26)20(18)21(33)32-12-2-9-23(15-32)10-13-31(14-11-23)22(34)30-16-5-7-17(8-6-16)35-24(27,28)29/h1,3-8H,2,9-15H2,(H,30,34)
  • InChiKey: BTOPPPOJTXEPFJ-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 epoxide hydrolase 2, cytoplasmic Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) Get druggable targets OG5_129061 All targets in OG5_129061
Mycobacterium ulcerans epoxide hydrolase EphA Get druggable targets OG5_129061 All targets in OG5_129061
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
Toxoplasma gondii GAF domain-containing protein 0.0562 0.0597 1
Loa Loa (eye worm) hypothetical protein 0.6141 0.8848 0.9141
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.692 1 1
Loa Loa (eye worm) hypothetical protein 0.1885 0.2554 0.2639
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.0217 0.0087 0.0945
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0217 0.0087 0.0087
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.0217 0.0087 0.0087
Loa Loa (eye worm) hypothetical protein 0.1885 0.2554 0.2639
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0217 0.0087 0.0087
Trypanosoma cruzi hypothetical protein, conserved 0.0217 0.0087 0.0945
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0779 0.0918 1
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0279 0.0179 0.1949
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0779 0.0918 1
Brugia malayi Protein-tyrosine phosphatase 0.2164 0.2967 0.2967
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0779 0.0918 1
Mycobacterium ulcerans putative regulatory protein 0.0562 0.0597 1
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0217 0.0087 0.0087
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0279 0.0179 0.0185
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0779 0.0918 1
Plasmodium falciparum GAF domain-related protein, putative 0.0562 0.0597 1
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0217 0.0087 0.0945
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0779 0.0918 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0779 0.0918 1
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0279 0.0179 0.1949
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0779 0.0918 1
Loa Loa (eye worm) hypothetical protein 0.6703 0.9679 1
Loa Loa (eye worm) hypothetical protein 0.0779 0.0918 0.0949
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic 0.0217 0.0087 0.0087
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0279 0.0179 0.0179
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0217 0.0087 0.0945
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0279 0.0179 0.0179
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0779 0.0918 1
Loa Loa (eye worm) hypothetical protein 0.1885 0.2554 0.2639
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0779 0.0918 1
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0217 0.0087 0.0945
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0779 0.0918 0.0918
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0779 0.0918 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0158 0 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0158 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0779 0.0918 1
Trichomonas vaginalis conserved hypothetical protein 0.0217 0.0087 0.0945
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.0217 0.0087 0.0945
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0217 0.0087 0.0087
Loa Loa (eye worm) hypothetical protein 0.2043 0.2788 0.288
Trypanosoma brucei hypothetical protein, conserved 0.0217 0.0087 0.0945
Trypanosoma cruzi cAMP-specific phosphodiesterase, putative 0.0217 0.0087 0.0945
Giardia lamblia Hypothetical protein 0.0217 0.0087 1
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0217 0.0087 0.0087
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0562 0.0597 1
Trypanosoma cruzi hypothetical protein, conserved 0.0217 0.0087 0.0945
Trichomonas vaginalis conserved hypothetical protein 0.0562 0.0597 0.6506
Mycobacterium ulcerans putative regulatory protein 0.0562 0.0597 1
Mycobacterium leprae conserved hypothetical protein 0.0562 0.0597 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0562 0.0597 0.6506
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0779 0.0918 1
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.0217 0.0087 0.0087
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0779 0.0918 0.0918
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0779 0.0918 1
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0562 0.0597 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0779 0.0918 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.692 1 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0217 0.0087 0.0087
Toxoplasma gondii hypothetical protein 0.0562 0.0597 1
Trichomonas vaginalis calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0217 0.0087 0.0945
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0779 0.0918 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0779 0.0918 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0779 0.0918 1
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.0562 0.0597 1
Trichomonas vaginalis conserved hypothetical protein 0.0779 0.0918 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0217 0.0087 0.0087
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0279 0.0179 0.1949
Trypanosoma cruzi hypothetical protein, conserved 0.0217 0.0087 0.0945
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0779 0.0918 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0779 0.0918 1
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0395 0.035 0.4324
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.0217 0.0087 0.0087
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0217 0.0087 0.0945
Trypanosoma cruzi hypothetical protein, conserved 0.0217 0.0087 0.0945
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0279 0.0179 0.0179
Plasmodium vivax hypothetical protein, conserved 0.0562 0.0597 1
Leishmania major cAMP-specific phosphodiesterase, putative 0.0217 0.0087 0.0945
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0217 0.0087 0.0945
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.0217 0.0087 0.009
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0779 0.0918 1
Trichomonas vaginalis conserved hypothetical protein 0.0562 0.0597 0.6506
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0217 0.0087 0.0945
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0493 0.0495 0.0511
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0217 0.0087 0.0945
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0779 0.0918 0.0918
Trypanosoma cruzi hypothetical protein, conserved 0.0217 0.0087 0.0945
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0779 0.0918 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0779 0.0918 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0217 0.0087 0.0945
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0279 0.0179 0.0179
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0779 0.0918 1
Entamoeba histolytica Pten 3-phosphoinositide phosphatase, putative 0.0158 0 0.5
Leishmania major hypothetical protein, conserved 0.0217 0.0087 0.0945
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0217 0.0087 0.0945
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0493 0.0495 0.0495
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0217 0.0087 1
Loa Loa (eye worm) hypothetical protein 0.0217 0.0087 0.009
Schistosoma mansoni protein tyrosine phosphatase 0.0279 0.0179 0.1949
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0779 0.0918 1
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0493 0.0495 0.5387
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0217 0.0087 0.0945
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0217 0.0087 0.0945
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0279 0.0179 0.1949
Schistosoma mansoni receptor protein tyrosine phosphatase 0.0279 0.0179 0.1949
Loa Loa (eye worm) PDE1B protein 0.0217 0.0087 0.009
Onchocerca volvulus 0.2006 0.2733 1
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0217 0.0087 0.0087
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0217 0.0087 0.0087
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0779 0.0918 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0217 0.0087 0.0945
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0779 0.0918 1
Loa Loa (eye worm) hypothetical protein 0.0217 0.0087 0.009
Giardia lamblia hypothetical protein 0.0217 0.0087 1
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0279 0.0179 0.0179
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0217 0.0087 0.0087
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0779 0.0918 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0779 0.0918 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0493 0.0495 0.0495
Trichomonas vaginalis conserved hypothetical protein 0.0562 0.0597 0.6506
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0279 0.0179 0.0179
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0217 0.0087 0.0945
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0779 0.0918 1
Leishmania major hypothetical protein, conserved 0.0217 0.0087 0.0945
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0217 0.0087 0.0945
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0779 0.0918 1
Trypanosoma cruzi cyclic nucleotide phosphodiesterase 0.0217 0.0087 0.0945
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0217 0.0087 0.0087
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0217 0.0087 0.0945
Loa Loa (eye worm) hypothetical protein 0.0217 0.0087 0.009
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0217 0.0087 0.0945
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0779 0.0918 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0217 0.0087 0.0945
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0217 0.0087 0.0945
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0779 0.0918 1
Trypanosoma brucei cAMP-specific phosphodiesterase, putative 0.0217 0.0087 0.0945
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0217 0.0087 0.0945
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0779 0.0918 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0279 0.0179 0.0179
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0217 0.0087 0.0945
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0279 0.0179 0.0179
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0779 0.0918 1
Trichomonas vaginalis conserved hypothetical protein 0.0217 0.0087 0.0945
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.0217 0.0087 0.0945
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0493 0.0495 0.0495
Toxoplasma gondii hypothetical protein 0.0562 0.0597 1
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0217 0.0087 0.0945
Trypanosoma cruzi hypothetical protein, conserved 0.0217 0.0087 0.0945
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0779 0.0918 1
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0217 0.0087 0.0945
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0217 0.0087 0.0087
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0779 0.0918 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0217 0.0087 0.0945
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0779 0.0918 1
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0217 0.0087 0.0945
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0779 0.0918 1
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0279 0.0179 0.0179
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0279 0.0179 0.0179
Toxoplasma gondii hypothetical protein 0.0562 0.0597 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of rat recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay ChEMBL. 24373724
IC50 (binding) = 2.96 nM Inhibition of human recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay ChEMBL. 24373724

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.