Detailed information for compound 1819064

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 425.445 | Formula: C21H26F3N3O3
  • H donors: 1 H acceptors: 2 LogP: 2.54 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCOC2(C1)CCN(CC2)C(=O)CC1CC1)Nc1ccc(cc1)C(F)(F)F
  • InChi: 1S/C21H26F3N3O3/c22-21(23,24)16-3-5-17(6-4-16)25-19(29)27-11-12-30-20(14-27)7-9-26(10-8-20)18(28)13-15-1-2-15/h3-6,15H,1-2,7-14H2,(H,25,29)
  • InChiKey: MJSPEDAFJRQTOS-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
Rattus norvegicus Epoxide hydrolase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans epoxide hydrolase EphA Get druggable targets OG5_129061 All targets in OG5_129061
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 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
Loa Loa (eye worm) phosphofructokinase 0.0119 0.1148 0.2251
Plasmodium falciparum ataxin-2 like protein, putative 0.0054 0.0421 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0054 0.0421 0.3664
Echinococcus granulosus serine:threonine protein kinase Chk2 0.043 0.4646 0.4646
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0049 0.0097
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0067 0.057 0.057
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0237 0.0237
Mycobacterium tuberculosis Probable esterase LipL 0.0038 0.0237 0.0558
Loa Loa (eye worm) beta-lactamase 0.0038 0.0237 0.0465
Schistosoma mansoni serine/threonine protein kinase 0.043 0.4646 0.4646
Brugia malayi Latrophilin receptor protein 2 0.012 0.1162 0.2278
Schistosoma mansoni hypothetical protein 0.012 0.1162 0.1162
Loa Loa (eye worm) hypothetical protein 0.0038 0.0237 0.0465
Brugia malayi 6-phosphofructokinase 0.0119 0.1148 0.2251
Schistosoma mansoni ap endonuclease 0.0021 0.0049 0.0049
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0049 0.043
Brugia malayi hypothetical protein 0.0035 0.0205 0.0401
Echinococcus granulosus histone lysine methyltransferase setb 0.0067 0.057 0.057
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0049 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0.0237 0.0447
Mycobacterium tuberculosis Conserved protein 0.0038 0.0237 0.0558
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.0237 0.2065
Plasmodium vivax SET domain protein, putative 0.0067 0.057 1
Plasmodium vivax 6-phosphofructokinase, putative 0.0032 0.0173 0.3028
Schistosoma mansoni hypothetical protein 0.012 0.1162 0.1162
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0065 0.0542 0.0542
Schistosoma mansoni 6-phosphofructokinase 0.0119 0.1148 0.1148
Brugia malayi beta-lactamase 0.0038 0.0237 0.0465
Mycobacterium tuberculosis Conserved protein 0.0038 0.0237 0.0558
Mycobacterium ulcerans beta-lactamase 0.0038 0.0237 0.0447
Echinococcus multilocularis GPCR, family 2 0.012 0.1162 0.1162
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0032 0.0173 0.3028
Toxoplasma gondii 6-phosphofructokinase 0.0032 0.0173 0.3028
Brugia malayi hypothetical protein 0.0038 0.024 0.0471
Echinococcus multilocularis calcium:calmodulin dependent protein kinase I 0.043 0.4644 0.4644
Brugia malayi beta-lactamase family protein 0.0038 0.0237 0.0465
Loa Loa (eye worm) hypothetical protein 0.0038 0.0237 0.0465
Toxoplasma gondii exonuclease III APE 0.0021 0.0049 0.0865
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0.0237 0.0447
Loa Loa (eye worm) 6-phosphofructokinase 0.0119 0.1148 0.2251
Plasmodium vivax ataxin-2 like protein, putative 0.0054 0.0421 0.7374
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0024 0.0085 0.0085
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0237 0.0237
Entamoeba histolytica protein kinase, putative 0.043 0.4646 1
Schistosoma mansoni ap endonuclease 0.0021 0.0049 0.0049
Brugia malayi Pre-SET motif family protein 0.0067 0.057 0.1118
Loa Loa (eye worm) hypothetical protein 0.0038 0.0237 0.0465
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0098 0.0912 0.1788
Leishmania major ATP-dependent phosphofructokinase 0.0119 0.1148 1
Trichomonas vaginalis phosphofructokinase, putative 0.0119 0.1148 0.19
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0038 0.0237 0.0558
Mycobacterium tuberculosis Probable hydrolase 0.0038 0.0237 0.0558
Toxoplasma gondii phosphofructokinase PFKII 0.0032 0.0173 0.3028
Loa Loa (eye worm) hypothetical protein 0.012 0.1162 0.2278
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0067 0.057 0.057
Schistosoma mansoni 6-phosphofructokinase 0.0119 0.1148 0.1148
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0049 0.0049
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0038 0.0237 0.0558
Loa Loa (eye worm) hypothetical protein 0.0038 0.0237 0.0465
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.047 0.5101 1
Mycobacterium ulcerans epoxide hydrolase EphA 0.0395 0.425 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0237 0.0325
Loa Loa (eye worm) hypothetical protein 0.0054 0.0421 0.0825
Trichomonas vaginalis phosphofructokinase, putative 0.0032 0.0173 0.0213
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0032 0.0173 0.4107
Onchocerca volvulus 0.0067 0.057 0.0596
Loa Loa (eye worm) hypothetical protein 0.0038 0.0237 0.0465
Entamoeba histolytica hypothetical protein 0.0038 0.024 0.0416
Entamoeba histolytica phosphofructokinase, putative 0.0119 0.1148 0.239
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0067 0.057 0.057
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0067 0.057 0.057
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0049 0.1173
Entamoeba histolytica hypothetical protein 0.0038 0.024 0.0416
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0237 0.0325
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0038 0.0237 0.0558
Brugia malayi beta-lactamase family protein 0.0038 0.0237 0.0465
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.0912 0.0912
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.012 0.1162 0.1162
Trichomonas vaginalis phosphofructokinase, putative 0.0032 0.0173 0.0213
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0049 0.043
Brugia malayi hypothetical protein 0.0054 0.0421 0.0825
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.0049 0.0116
Schistosoma mansoni hypothetical protein 0.012 0.1162 0.1162
Mycobacterium tuberculosis Probable lipase LipD 0.0038 0.0237 0.0558
Entamoeba histolytica phosphofructokinase, putative 0.0119 0.1148 0.239
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0237 0.0465
Entamoeba histolytica protein kinase, putative 0.043 0.4646 1
Leishmania major hypothetical protein, conserved 0.0038 0.0237 0.2065
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.0912 0.0912
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0049 0.043
Brugia malayi phosphofructokinase 0.0119 0.1148 0.2251
Entamoeba histolytica hypothetical protein 0.0038 0.024 0.0416
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.012 0.1162 0.1162
Mycobacterium ulcerans hypothetical protein 0.0038 0.0237 0.0447
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0237 0.0325
Plasmodium vivax hypothetical protein, conserved 0.0038 0.0237 0.4157
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.0237 0.0237
Trichomonas vaginalis phosphofructokinase, putative 0.0032 0.0173 0.0213
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0098 0.0912 0.1788
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0067 0.057 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.057 0.1118
Mycobacterium tuberculosis Conserved protein 0.0038 0.0237 0.0558
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0119 0.1148 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0067 0.057 0.057
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0049 0.0865
Mycobacterium ulcerans lipase LipD 0.0038 0.0237 0.0447
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.012 0.1162 0.2278
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.0237 0.0237
Brugia malayi latrophilin 2 splice variant baaae 0.0259 0.2728 0.5349
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.0237 0.0465
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0119 0.1148 1
Loa Loa (eye worm) hypothetical protein 0.0379 0.4078 0.7996
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.012 0.1162 0.1162
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.0912 0.0912
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0032 0.0173 0.5
Echinococcus multilocularis geminin 0.0906 1 1
Echinococcus granulosus 6 phosphofructokinase 0.0119 0.1148 0.1148
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0024 0.0085 0.0085
Trichomonas vaginalis phosphofructokinase, putative 0.0119 0.1148 0.19
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0032 0.0173 0.4107
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0379 0.4078 0.7996
Entamoeba histolytica phosphofructokinase, putative 0.0119 0.1148 0.239
Loa Loa (eye worm) hypothetical protein 0.0259 0.2728 0.5349
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.0912 0.0912
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.0912 0.0912
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0119 0.1148 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.0912 0.0912
Mycobacterium ulcerans 6-phosphofructokinase 0.0119 0.1148 0.2615
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.0912 0.0912
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.024 0.024
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0049 0.0097
Entamoeba histolytica hypothetical protein 0.0038 0.024 0.0416
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0032 0.0173 0.1123
Trichomonas vaginalis set domain proteins, putative 0.0535 0.5832 1
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0237 0.2065
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.024 0.024
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0049 0.043
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0049 0.0049
Trichomonas vaginalis esterase, putative 0.0038 0.0237 0.0325
Schistosoma mansoni hypothetical protein 0.0038 0.024 0.024
Toxoplasma gondii LsmAD domain-containing protein 0.0054 0.0421 0.7374
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0242 0.2529 0.5951
Loa Loa (eye worm) 6-phosphofructokinase 0.0119 0.1148 0.2251
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0032 0.0173 1
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0032 0.0173 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0379 0.4078 0.7996
Trichomonas vaginalis phosphofructokinase, putative 0.0032 0.0173 0.0213
Echinococcus multilocularis serine:threonine protein kinase Chk2 0.043 0.4646 0.4646
Schistosoma mansoni hypothetical protein 0.012 0.1162 0.1162
Mycobacterium tuberculosis Probable lipase LipE 0.0038 0.0237 0.0558
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0119 0.1148 0.2701
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0067 0.057 0.057
Toxoplasma gondii ABC1 family protein 0.0038 0.0237 0.4157
Trypanosoma cruzi PAB1-binding protein , putative 0.0054 0.0421 0.3664
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.0032 0.0173 0.0268
Brugia malayi Calcitonin receptor-like protein seb-1 0.0379 0.4078 0.7996
Trichomonas vaginalis phosphofructokinase, putative 0.0119 0.1148 0.19
Schistosoma mansoni hypothetical protein 0.0906 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0054 0.0421 1
Schistosoma mansoni hypothetical protein 0.0259 0.2728 0.2728
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.012 0.1162 0.1162
Schistosoma mansoni hypothetical protein 0.0024 0.0085 0.0085
Loa Loa (eye worm) latrophilin receptor protein 2 0.012 0.1162 0.2278
Trypanosoma brucei PAB1-binding protein , putative 0.0054 0.0421 0.3664
Trichomonas vaginalis phosphofructokinase, putative 0.0032 0.0173 0.0213
Brugia malayi 6-phosphofructokinase 0.0119 0.1148 0.2251
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0237 0.0325
Echinococcus multilocularis 6 phosphofructokinase 0.0119 0.1148 0.1148
Leishmania major hypothetical protein, conserved 0.0054 0.0421 0.3664
Trichomonas vaginalis phosphofructokinase, putative 0.0119 0.1148 0.19
Onchocerca volvulus 0.0535 0.5832 1
Echinococcus granulosus GPCR family 2 0.012 0.1162 0.1162
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0395 0.425 1
Trichomonas vaginalis 6-phosphofructokinase, putative 0.0032 0.0173 0.0213
Echinococcus granulosus calcium:calmodulin dependent protein kinase I 0.043 0.4644 0.4644
Loa Loa (eye worm) hypothetical protein 0.0038 0.0237 0.0465
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0237 0.0325
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0237 0.2065
Plasmodium vivax 6-phosphofructokinase, putative 0.0032 0.0173 0.3028
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.024 0.024
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.086 0.9476 0.9476
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0119 0.1148 1
Trichomonas vaginalis phosphofructokinase, putative 0.0032 0.0173 0.0213
Brugia malayi Pre-SET motif family protein 0.047 0.5101 1
Schistosoma mansoni hypothetical protein 0.0906 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.1 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
IC50 (binding) = 31.4 nM 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
Stabilty (ADMET) = 0.074 ml/min Metabolic stability in human liver microsomes measured per mg of protein 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.

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