Detailed information for compound 1132037

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 415.483 | Formula: C22H29N3O5
  • H donors: 4 H acceptors: 4 LogP: 2.32 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)Nc1ccc(cc1)C(=O)NCCOCC(=O)O
  • InChi: 1S/C22H29N3O5/c26-19(27)13-30-6-5-23-20(28)17-1-3-18(4-2-17)24-21(29)25-22-10-14-7-15(11-22)9-16(8-14)12-22/h1-4,14-16H,5-13H2,(H,23,28)(H,26,27)(H2,24,25,29)
  • InChiKey: SZYLNQIOAUEEBA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0164 0.4367 0.5255
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0151 0.3958 0.3958
Trypanosoma brucei DNA polymerase IV, putative 0.011 0.2745 0.323
Trypanosoma brucei DNA polymerase eta, putative 0.0141 0.3672 0.4387
Loa Loa (eye worm) hypothetical protein 0.004 0.0647 0.0882
Trypanosoma brucei DNA polymerase kappa, putative 0.0069 0.1518 0.1698
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0351 0.0804
Chlamydia trachomatis phosphoglycerate kinase 0.0164 0.4367 0.5
Leishmania major phosphoglycerate kinase C, glycosomal 0.0164 0.4367 0.5255
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0157 0.4147 0.4147
Plasmodium vivax phosphoglycerate kinase, putative 0.0164 0.4367 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0116 0.2936 0.3467
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0292 0.8168 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0065 0.1404 0.1912
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0647 0.0647
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0041 0.0685 0.0657
Echinococcus granulosus phosphoglycerate kinase 1 0.0164 0.4367 0.4367
Brugia malayi Phosphoglycerate kinase 0.006 0.1262 0.1718
Entamoeba histolytica deoxycytidyl transferase, putative 0.0091 0.2169 0.4777
Brugia malayi follicle stimulating hormone receptor 0.0243 0.6726 0.9161
Trypanosoma brucei DNA polymerase kappa, putative 0.0116 0.2936 0.3467
Brugia malayi Calcitonin receptor-like protein seb-1 0.0206 0.5602 0.7631
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0647 0.061
Onchocerca volvulus 0.0157 0.4147 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0138 0.3581 0.4273
Loa Loa (eye worm) hypothetical protein 0.004 0.0647 0.0882
Loa Loa (eye worm) hypothetical protein 0.0133 0.3435 0.4679
Schistosoma mansoni hypothetical protein 0.0065 0.1404 0.1404
Leishmania major DNA polymerase eta, putative 0.0079 0.1804 0.2054
Treponema pallidum phosphoglycerate kinase 0.0164 0.4367 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.0647 0.0882
Trypanosoma brucei phosphoglycerate kinase 0.0164 0.4367 0.5255
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0647 0.068
Trypanosoma brucei DNA damage repair protein, putative 0.0028 0.0301 0.0178
Trypanosoma brucei hypothetical protein, conserved 0.0028 0.0301 0.0178
Trichomonas vaginalis DNA polymerase eta, putative 0.0116 0.2936 0.3866
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.003 0.0344 0.0106
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0091 0.2169 0.2169
Giardia lamblia Phosphoglycerate kinase 0.0164 0.4367 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0116 0.2936 0.3467
Trypanosoma brucei unspecified product 0.0063 0.1328 0.146
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0097 0.2359 0.2677
Schistosoma mansoni hypothetical protein 0.0065 0.1404 0.1404
Trypanosoma cruzi DNA polymerase kappa, putative 0.0116 0.2936 0.3467
Trichomonas vaginalis DNA helicase recq1, putative 0.0044 0.0768 0.0848
Leishmania major mitochondrial DNA polymerase beta 0.0292 0.8168 1
Trypanosoma brucei DNA damage repair protein, putative 0.0028 0.0301 0.0178
Trypanosoma cruzi hypothetical protein, conserved 0.0028 0.0301 0.0178
Trypanosoma cruzi phosphoglycerate kinase, putative 0.006 0.1262 0.1377
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0351 0.0804
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0254 0.7043 1
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.006 0.1262 0.1377
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0091 0.2169 0.2169
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0157 0.4147 0.4147
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.0647 0.0882
Plasmodium falciparum DNA repair protein REV1, putative 0.0028 0.0301 0.0689
Trypanosoma brucei unspecified product 0.0063 0.1328 0.146
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0647 0.068
Loa Loa (eye worm) hypothetical protein 0.0164 0.4367 0.5949
Trypanosoma brucei DNA polymerase kappa, putative 0.0116 0.2936 0.3467
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0151 0.3958 0.3958
Loa Loa (eye worm) hypothetical protein 0.0157 0.4147 0.5648
Mycobacterium ulcerans esterase/lipase LipP 0.004 0.0647 0.0492
Trypanosoma brucei DNA polymerase IV, putative 0.0116 0.2936 0.3467
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0065 0.1404 0.1912
Trypanosoma brucei chrX additional, unordered contigs 0.0028 0.0301 0.0178
Trypanosoma brucei DNA polymerase kappa, putative 0.0116 0.2936 0.3467
Entamoeba histolytica phosphoglycerate kinase, putative 0.0164 0.4367 1
Toxoplasma gondii phosphoglycerate kinase PGKI 0.0164 0.4367 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0069 0.1518 0.1698
Trypanosoma brucei unspecified product 0.011 0.2745 0.323
Trypanosoma brucei DNA polymerase kappa, putative 0.0069 0.1518 0.1698
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0164 0.4367 0.5255
Trypanosoma brucei DNA polymerase kappa, putative 0.0054 0.1068 0.1135
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0151 0.3958 0.3958
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0138 0.3581 0.4273
Mycobacterium ulcerans DNA polymerase IV 0.0116 0.2936 0.3742
Brugia malayi Pip kinase protein 2 0.0157 0.4147 0.5648
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0164 0.4367 0.5859
Brugia malayi beta-lactamase family protein 0.004 0.0647 0.0882
Trypanosoma cruzi DNA polymerase eta, putative 0.0141 0.3672 0.4387
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0041 0.0685 0.0657
Schistosoma mansoni phosphoglycerate kinase 0.0164 0.4367 0.4367
Brugia malayi glutaminase DH11.1 0.0264 0.7342 1
Trypanosoma brucei phosphoglycerate kinase 0.006 0.1262 0.1377
Loa Loa (eye worm) beta-lactamase 0.004 0.0647 0.0882
Trypanosoma cruzi DNA polymerase kappa, putative 0.0116 0.2936 0.3467
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0065 0.1404 0.1404
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0041 0.0685 0.0657
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0151 0.3958 0.5391
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0028 0.0301 0.0689
Mycobacterium ulcerans hypothetical protein 0.0154 0.4047 0.532
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.006 0.1262 0.1377
Echinococcus multilocularis dna polymerase eta 0.0141 0.3672 0.3672
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0647 0.068
Plasmodium falciparum phosphoglycerate kinase 0.0164 0.4367 1
Brugia malayi Phosphoglycerate kinase 0.0164 0.4367 0.5949
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0065 0.1404 0.1404
Leishmania major DNA polymerase eta, putative 0.0141 0.3672 0.4387
Leishmania major hypothetical protein, conserved 0.004 0.0647 0.061
Schistosoma mansoni phosphoglycerate kinase 0.0164 0.4367 0.4367
Loa Loa (eye worm) hypothetical protein 0.0141 0.3659 0.4984
Schistosoma mansoni hypothetical protein 0.0141 0.3659 0.3659
Loa Loa (eye worm) RecQ helicase 0.0044 0.0768 0.1046
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0292 0.8168 1
Brugia malayi polk-prov protein 0.0054 0.1068 0.1454
Mycobacterium ulcerans lipase LipD 0.004 0.0647 0.0492
Toxoplasma gondii hypothetical protein 0.0047 0.0865 0.198
Brugia malayi hypothetical protein 0.0019 0.0035 0.0048
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0647 0.0647
Loa Loa (eye worm) glutaminase 2 0.0264 0.7342 1
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0647 0.068
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0351 0.024
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0197 0.5351 0.7355
Schistosoma mansoni hypothetical protein 0.0065 0.1404 0.1404
Echinococcus multilocularis dna polymerase kappa 0.0116 0.2936 0.2936
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.006 0.1262 0.1377
Giardia lamblia DNA damage repair protein 0.0028 0.0301 0.0689
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0351 0.0804
Trypanosoma cruzi DNA polymerase kappa, putative 0.0116 0.2936 0.3467
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.0647 0.0882
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0041 0.0685 0.0657
Echinococcus multilocularis geminin 0.0353 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0151 0.3958 0.3958
Giardia lamblia DINP protein human, muc B family 0.0097 0.2359 0.5402
Brugia malayi beta-lactamase 0.004 0.0647 0.0882
Trypanosoma brucei DNA polymerase IV, putative 0.0116 0.2936 0.3467
Trypanosoma brucei DNA polymerase kappa, putative 0.0116 0.2936 0.3467
Trypanosoma cruzi 3-phosphoglycerate kinase, glycosomal 0.006 0.1262 0.1377
Mycobacterium ulcerans epoxide hydrolase EphA 0.0197 0.5351 0.7173
Mycobacterium ulcerans beta-lactamase 0.004 0.0647 0.0492
Loa Loa (eye worm) hypothetical protein 0.0054 0.1068 0.1454
Toxoplasma gondii phosphoglycerate kinase PGKII 0.0164 0.4367 1
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.0647 0.0647
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0351 0.024
Mycobacterium ulcerans glutaminase 0.0264 0.7342 1
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0035 0.0491 0.1125
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0097 0.2359 0.2747
Leishmania major phosphoglycerate kinase B, cytosolic 0.0164 0.4367 0.5255
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase 0.0164 0.4367 0.5
Trypanosoma cruzi DNA damage repair protein, putative 0.0028 0.0301 0.0178
Trypanosoma brucei phosphoglycerate kinase, putative 0.006 0.1262 0.1377
Echinococcus granulosus phosphatidylinositol 5 phosphate 4 kinase type 2 0.0157 0.4147 0.4147
Schistosoma mansoni DNA polymerase IV / kappa 0.0028 0.0301 0.0301
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.0647 0.0647
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0029 0.0334 0.0764
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0351 0.0123
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0351 0.024
Echinococcus multilocularis GPCR, family 2 0.0065 0.1404 0.1404
Trichomonas vaginalis esterase, putative 0.004 0.0647 0.068
Loa Loa (eye worm) hypothetical protein 0.003 0.0351 0.0478
Mycobacterium tuberculosis Conserved hypothetical protein 0.0154 0.4047 0.5315
Trypanosoma cruzi phosphoglycerate kinase, putative 0.006 0.1262 0.1377
Trypanosoma brucei DNA polymerase kappa, putative 0.0097 0.2359 0.2747
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0206 0.5602 0.7631
Trypanosoma brucei DNA polymerase kappa, putative 0.0116 0.2936 0.3467
Mycobacterium leprae Probable phosphoglycerate kinase Pgk 0.0164 0.4367 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0243 0.6726 0.9161
Schistosoma mansoni glutaminase 0.0264 0.7342 0.7342
Echinococcus granulosus GPCR family 2 0.0065 0.1404 0.1404
Leishmania major DNA damage repair protein, putative 0.0028 0.0301 0.0178
Brugia malayi beta-lactamase family protein 0.004 0.0647 0.0882
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0151 0.3958 0.3958
Trichomonas vaginalis DNA helicase recq, putative 0.0044 0.0768 0.0848
Trypanosoma brucei DNA polymerase kappa, putative 0.0116 0.2936 0.3467
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0065 0.1404 0.1404
Leishmania major DNA polymerase kappa, putative 0.0028 0.0301 0.0178
Schistosoma mansoni hypothetical protein 0.0065 0.1404 0.1404
Trypanosoma cruzi DNA polymerase eta, putative 0.0079 0.1804 0.2054
Schistosoma mansoni hypothetical protein 0.0353 1 1
Echinococcus multilocularis phosphatidylinositol 5 phosphate 4 kinase type 2 0.0157 0.4147 0.4147
Echinococcus granulosus dna polymerase kappa 0.0116 0.2936 0.2936
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0038 0.0609 0.1394
Trypanosoma brucei DNA polymerase kappa, putative 0.0116 0.2936 0.3467
Brugia malayi ImpB/MucB/SamB family protein 0.0091 0.2169 0.2954
Schistosoma mansoni hypothetical protein 0.0353 1 1
Mycobacterium ulcerans hypothetical protein 0.004 0.0647 0.0492
Loa Loa (eye worm) hypothetical protein 0.004 0.0647 0.0882
Mycobacterium ulcerans DNA polymerase IV 0.0116 0.2936 0.3742
Mycobacterium ulcerans phosphoglycerate kinase 0.0164 0.4367 0.5775
Brugia malayi Bloom's syndrome protein homolog 0.0044 0.0768 0.1046
Schistosoma mansoni blooms syndrome DNA helicase 0.0035 0.0493 0.0493
Loa Loa (eye worm) hypothetical protein 0.004 0.0647 0.0882
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.005 0.0953 0.0991
Loa Loa (eye worm) hypothetical protein 0.0065 0.1404 0.1912
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0647 0.061
Loa Loa (eye worm) hypothetical protein 0.0141 0.3672 0.5002
Trypanosoma brucei phosphoglycerate kinase 0.0164 0.4367 0.5255
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0151 0.3958 0.3958
Loa Loa (eye worm) glutaminase 0.0264 0.7342 1
Loa Loa (eye worm) pip kinase 2 0.0157 0.4147 0.5648
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0116 0.2936 0.3866
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0079 0.1804 0.4131
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0164 0.4367 0.5859
Trypanosoma cruzi DNA damage repair protein, putative 0.0028 0.0301 0.0178
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0091 0.2169 0.2954
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0292 0.8168 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0.0647 0.0492
Brugia malayi hypothetical protein 0.003 0.0351 0.0478
Schistosoma mansoni terminal deoxycytidyl transferase 0.0091 0.2169 0.2169
Loa Loa (eye worm) hypothetical protein 0.004 0.0647 0.0882
Trypanosoma brucei hypothetical protein, conserved 0.0028 0.0301 0.0178
Trypanosoma cruzi hypothetical protein, conserved 0.0028 0.0301 0.0178
Trichomonas vaginalis glutaminase, putative 0.0264 0.7342 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0206 0.5602 0.7631
Toxoplasma gondii ABC1 family protein 0.004 0.0647 0.1482
Brugia malayi latrophilin 2 splice variant baaae 0.0141 0.3659 0.4984
Leishmania major hypothetical protein, conserved 0.003 0.0351 0.024
Trypanosoma cruzi DNA polymerase kappa, putative 0.0116 0.2936 0.3467
Mycobacterium tuberculosis Conserved hypothetical protein 0.0091 0.2169 0.2379
Brugia malayi ImpB/MucB/SamB family protein 0.0141 0.3672 0.5002
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk 0.0164 0.4367 0.5816
Plasmodium vivax hypothetical protein, conserved 0.004 0.0647 0.0851
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0065 0.1404 0.1404
Echinococcus granulosus bloom syndrome protein 0.0044 0.0768 0.0768
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0151 0.3958 0.5391
Echinococcus multilocularis phosphoglycerate kinase 1 0.0164 0.4367 0.4367
Leishmania major DNA polymerase kappa, putative 0.0097 0.2359 0.2747
Echinococcus granulosus dna polymerase eta 0.0141 0.3672 0.3672
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0091 0.2169 0.2169
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0138 0.3581 0.4273
Trypanosoma brucei DNA polymerase kappa, putative 0.0054 0.1068 0.1135
Brugia malayi Latrophilin receptor protein 2 0.0065 0.1404 0.1912
Schistosoma mansoni DNA polymerase eta 0.0141 0.3672 0.3672
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0151 0.3958 0.3958
Trypanosoma brucei hypothetical protein, conserved 0.004 0.0647 0.061
Echinococcus multilocularis bloom syndrome protein 0.0044 0.0768 0.0768
Loa Loa (eye worm) hypothetical protein 0.0206 0.5602 0.7631
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0647 0.068

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 80 nM Inhibition of soluble epoxide hydrolase by fluorescence assay ChEMBL. 20363133

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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