Detailed information for compound 1054839

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 355.431 | Formula: C20H25N3O3
  • H donors: 2 H acceptors: 1 LogP: 2.48 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccccc1)Nc1ccc(cc1)OCCCN1CCOCC1
  • InChi: 1S/C20H25N3O3/c24-20(21-17-5-2-1-3-6-17)22-18-7-9-19(10-8-18)26-14-4-11-23-12-15-25-16-13-23/h1-3,5-10H,4,11-16H2,(H2,21,22,24)
  • InChiKey: HTAZKQMMJVVVSK-UHFFFAOYSA-N  

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
Echinococcus multilocularis mitogen activated protein kinase 3 0.005 0.0697 0.0697
Mycobacterium ulcerans aldehyde dehydrogenase 0.0181 0.2988 0.5958
Plasmodium vivax multidomain scavenger receptor, putative 0.0019 0.0164 0.0812
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0297 0.5015 1
Entamoeba histolytica hypothetical protein 0.0023 0.0227 0.2141
Loa Loa (eye worm) hypothetical protein 0.0023 0.023 0.023
Loa Loa (eye worm) hypothetical protein 0.001 0.0001 0.0001
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0297 0.5015 1
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0042 0.0565 0.1887
Loa Loa (eye worm) delta-1-pyrroline-5-carboxylate dehydrogenase 0.001 0.0001 0.0001
Echinococcus multilocularis RUN 0.0019 0.0164 0.0164
Echinococcus granulosus Aminotransferase class III 0.0042 0.0565 0.0565
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0081 0.1246 0.1246
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.005 0.0697 0.0697
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0042 0.0565 0.1124
Echinococcus multilocularis L aminoadipate semialdehyde 0.0081 0.1246 0.1246
Mycobacterium leprae conserved hypothetical protein 0.0023 0.0227 0.0449
Echinococcus multilocularis succinate semialdehyde dehydrogenase 0.001 0.0001 0.0001
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0181 0.2988 0.5958
Echinococcus granulosus aldehyde dehydrogenase family 3 member B1 0.001 0.0001 0.0001
Schistosoma mansoni hypothetical protein 0.0019 0.0164 0.0549
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.023 0.0456
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.023 0.0766
Echinococcus multilocularis succinate semialdehyde dehydrogenase 0.001 0.0001 0.0001
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.023 0.2177
Loa Loa (eye worm) hypothetical protein 0.0019 0.0164 0.0164
Schistosoma mansoni hypothetical protein 0.007 0.1053 0.3522
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0023 0.0227 0.0753
Onchocerca volvulus Aldehyde dehydrogenase homolog 0.001 0.0001 0.0012
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0042 0.0565 0.1124
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0115 0.184 0.184
Loa Loa (eye worm) hypothetical protein 0.0019 0.0164 0.0164
Brugia malayi MAP kinase sur-1 0.005 0.0697 0.0697
Loa Loa (eye worm) hypothetical protein 0.0017 0.0129 0.0129
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.0697 1
Echinococcus granulosus mitogen activated protein kinase 3 0.005 0.0697 0.0697
Echinococcus multilocularis Fatty aldehyde dehydrogenase 0.001 0.0001 0.0001
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.023 0.0766
Echinococcus granulosus L aminoadipate semialdehyde 0.0081 0.1246 0.1246
Echinococcus granulosus betaine aldehyde dehydrogenase 0.001 0.0001 0.0001
Brugia malayi AMP-binding enzyme family protein 0.0023 0.023 0.023
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.023 0.0456
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.005 0.0697 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0181 0.2988 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0017 0.0129 0.0253
Schistosoma mansoni lipoxygenase 0.0115 0.184 0.6157
Echinococcus multilocularis mitogen activated protein kinase 0.005 0.0697 0.0697
Echinococcus granulosus Fatty aldehyde dehydrogenase 0.001 0.0001 0.0001
Brugia malayi aldehyde dehydrogenase 0.001 0.0001 0.0001
Echinococcus multilocularis betaine aldehyde dehydrogenase 0.001 0.0001 0.0001
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0181 0.2988 0.2988
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.023 0.0456
Mycobacterium leprae PROBABLE GLUTAMATE-1-SEMIALDEHYDE 2,1-AMINOMUTASE HEML (GSA) (GLUTAMATE-1-SEMIALDEHYDE AMINOTRANSFERASE) (GSA-AT) 0.0042 0.0565 0.1124
Schistosoma mansoni aldehyde dehydrogenase 0.0181 0.2988 1
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0697 0.1387
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0042 0.0565 0.1124
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0042 0.0565 0.1124
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0023 0.0227 0.0449
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.1388 0.4646
Onchocerca volvulus 0.0019 0.0164 0.1316
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.023 0.0456
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0042 0.0565 0.1891
Toxoplasma gondii aldehyde dehydrogenase 0.0181 0.2988 1
Schistosoma mansoni transcription factor LCR-F1 0.007 0.1053 0.3522
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.023 0.2177
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0697 0.1387
Schistosoma mansoni loxhd1 0.0019 0.0164 0.0549
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.023 0.2177
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.1388 0.1388
Mycobacterium ulcerans aldehyde dehydrogenase 0.0181 0.2988 0.5958
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.0697 1
Schistosoma mansoni lipoxygenase 0.008 0.1234 0.413
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0042 0.0565 0.1124
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.023 0.0456
Onchocerca volvulus 0.0023 0.023 0.1848
Schistosoma mansoni aldehyde dehydrogenase 0.001 0.0001 0.0005
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0023 0.0227 0.0449
Echinococcus multilocularis lipoxygenase domain containing protein 0.0019 0.0164 0.0164
Loa Loa (eye worm) hypothetical protein 0.001 0.0001 0.0001
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.007 0.1053 0.1053
Schistosoma mansoni serine/threonine protein kinase 0.005 0.0697 0.2332
Loa Loa (eye worm) aldehyde dehydrogenase 4 0.001 0.0001 0.0001
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM 0.0042 0.0565 0.1124
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.1388 0.4646
Echinococcus multilocularis ornithine aminotransferase 0.0042 0.0565 0.0565
Echinococcus granulosus Polycystic kidney disease protein 0.0019 0.0164 0.0164
Brugia malayi Aldehyde dehydrogenase protein 4 0.001 0.0001 0.0001
Echinococcus granulosus lipoxygenase domain containing protein 0.0019 0.0164 0.0164
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0112 0.0221
Schistosoma mansoni rab6-interacting 0.0019 0.0164 0.0549
Mycobacterium ulcerans epoxide hydrolase EphA 0.0197 0.3279 0.6538
Plasmodium falciparum ornithine aminotransferase 0.0042 0.0565 1
Trypanosoma brucei hypothetical protein, conserved 0.0023 0.0227 0.3236
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0042 0.0565 0.1124
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0023 0.0227 0.3993
Echinococcus multilocularis lipoxygenase domain containing protein 0.0019 0.0164 0.0164
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.023 0.0456
Loa Loa (eye worm) hypothetical protein 0.0023 0.023 0.023
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0112 0.0221
Echinococcus multilocularis muscleblind protein 1 0.0582 1 1
Schistosoma mansoni polycystin 1-related 0.0019 0.0164 0.0549
Brugia malayi Doublecortin family protein 0.0019 0.0164 0.0164
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.1388 0.1388
Schistosoma mansoni aldehyde dehydrogenase 0.0181 0.2988 1
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0197 0.3279 0.6538
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0089 0.1388 0.1388
Echinococcus granulosus mitogen activated protein kinase 0.005 0.0697 0.0697
Mycobacterium ulcerans acetylornithine aminotransferase 0.0042 0.0565 0.1124
Loa Loa (eye worm) hypothetical protein 0.0017 0.0129 0.0129
Mycobacterium ulcerans L-lysine aminotransferase 0.0042 0.0565 0.1124
Echinococcus multilocularis aldehyde dehydrogenase family 3 member B1 0.001 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0017 0.0129 0.0129
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0081 0.1246 0.417
Onchocerca volvulus 0.0081 0.1246 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.007 0.1053 0.1053
Brugia malayi AMP-binding enzyme family protein 0.0023 0.023 0.023
Loa Loa (eye worm) hypothetical protein 0.0017 0.0129 0.0129
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.023 0.0456
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0042 0.0565 0.0565
Echinococcus granulosus lipoxygenase domain containing protein 0.0019 0.0164 0.0164
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.005 0.0697 0.2328
Schistosoma mansoni aldehyde dehydrogenase 0.001 0.0001 0.0005
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0023 0.0227 0.0753
Mycobacterium ulcerans aldehyde dehydrogenase 0.0181 0.2988 0.5958
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0023 0.0227 0.0449
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0129 0.0253
Echinococcus granulosus muscleblind protein 0.0582 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.023 0.023
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.005 0.0697 1
Echinococcus multilocularis Polycystic kidney disease protein 0.0019 0.0164 0.0164
Mycobacterium ulcerans hypothetical protein 0.0297 0.5015 1
Loa Loa (eye worm) hypothetical protein 0.0582 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.005 0.0697 0.2328
Echinococcus multilocularis ornithine aminotransferase 0.0042 0.0565 0.0565
Loa Loa (eye worm) hypothetical protein 0.0081 0.1246 0.1246
Entamoeba histolytica hypothetical protein 0.007 0.1053 1
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0023 0.0227 1
Echinococcus granulosus ornithine aminotransferase 0.0042 0.0565 0.0565
Schistosoma mansoni aldehyde dehydrogenase 0.001 0.0001 0.0005
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0697 0.1387
Echinococcus multilocularis muscleblind protein 0.0582 1 1
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0042 0.0565 0.1124
Plasmodium vivax ornithine aminotransferase, putative 0.0042 0.0565 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.023 0.0456
Schistosoma mansoni hypothetical protein 0.001 0.0001 0.0005
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0112 0.0221
Echinococcus granulosus RUN 0.0019 0.0164 0.0164
Mycobacterium ulcerans hypothetical protein 0.0023 0.023 0.0456
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0112 0.0221
Brugia malayi hypothetical protein 0.0019 0.0164 0.0164
Schistosoma mansoni succinate semialdehyde dehydrogenase 0.001 0.0001 0.0005
Mycobacterium leprae Probable Acetylornithine aminotransferase ArgD 0.0042 0.0565 0.1124
Entamoeba histolytica hypothetical protein 0.007 0.1053 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.1388 0.1388
Schistosoma mansoni aldehyde dehydrogenase 0.001 0.0001 0.0005
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0042 0.0565 0.1124
Leishmania major phosphopantetheinyl transferase-like protein 0.0023 0.0227 0.0753
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0089 0.1388 0.1388
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.1388 0.1388
Entamoeba histolytica hypothetical protein 0.007 0.1053 1
Schistosoma mansoni rab6-interacting 0.0019 0.0164 0.0549
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.005 0.0697 1
Schistosoma mansoni aldehyde dehydrogenase 0.001 0.0001 0.0005
Echinococcus multilocularis Aminotransferase class III 0.0042 0.0565 0.0565
Echinococcus granulosus succinate semialdehyde dehydrogenase 0.001 0.0001 0.0001
Brugia malayi hypothetical protein 0.007 0.1053 0.1053
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.023 0.0766
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0697 0.1387
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.005 0.0697 0.2328
Loa Loa (eye worm) hypothetical protein 0.0582 1 1
Brugia malayi Delta-1-pyrroline-5-carboxylate dehydrogenase, mitochondrial precursor 0.001 0.0001 0.0001
Onchocerca volvulus 0.0019 0.0164 0.1316
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.023 0.0456
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0023 0.0227 0.2246
Entamoeba histolytica hypothetical protein 0.007 0.1053 1
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0297 0.5015 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0129 0.0129
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0297 0.5015 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.1388 0.4646
Brugia malayi AMP-binding enzyme family protein 0.0023 0.023 0.023
Schistosoma mansoni delta 1-pyrroline-5-carboxylate synthetase 0.001 0.0001 0.0005
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0181 0.2988 0.2988
Mycobacterium tuberculosis Probable aminotransferase 0.0297 0.5015 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.023 0.0456
Giardia lamblia Kinase, CMGC MAPK 0.005 0.0697 1
Brugia malayi Succinate semialdehyde dehydrogenase, mitochondrial precursor 0.001 0.0001 0.0001
Trypanosoma brucei protein kinase, putative 0.005 0.0697 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0115 0.184 0.184
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0042 0.0565 1
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0023 0.0227 0.2246
Loa Loa (eye worm) doublecortin family protein 0.0019 0.0164 0.0164
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0023 0.0227 0.2246
Brugia malayi hypothetical protein 0.0019 0.0164 0.0164
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.023 0.0456
Plasmodium falciparum LCCL domain-containing protein 0.0019 0.0164 0.0812
Loa Loa (eye worm) aldehyde dehydrogenase 0.001 0.0001 0.0001
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0042 0.0565 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 39 nM Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay ChEMBL. 19520575

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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