Detailed information for compound 370878

Basic information

Technical information
  • TDR Targets ID: 370878
  • Name: (3,4-dimethylphenyl)-[2-[2-(4-methoxyphenyl)e thyl]triazol-4-yl]methanone
  • MW: 335.4 | Formula: C20H21N3O2
  • H donors: 0 H acceptors: 3 LogP: 4.51 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CCn1ncc(n1)C(=O)c1ccc(c(c1)C)C
  • InChi: 1S/C20H21N3O2/c1-14-4-7-17(12-15(14)2)20(24)19-13-21-23(22-19)11-10-16-5-8-18(25-3)9-6-16/h4-9,12-13H,10-11H2,1-3H3
  • InChiKey: GFAWLUIEPMDUPY-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • (3,4-dimethylphenyl)-[2-[2-(4-methoxyphenyl)ethyl]-4-triazolyl]methanone
  • (3,4-dimethylphenyl)-[2-[2-(4-methoxyphenyl)ethyl]-1,2,3-triazol-4-yl]methanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens potassium voltage-gated channel, shaker-related subfamily, member 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis potassium voltage gated channel protein Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma japonicum Potassium voltage-gated channel subfamily A member 5, putative Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma japonicum ko:K04876 potassium voltage-gated channel, Shaker-related subfamily A, member, putative Get druggable targets OG5_127659 All targets in OG5_127659
Echinococcus granulosus potassium voltage gated channel protein Get druggable targets OG5_127659 All targets in OG5_127659
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma japonicum Potassium voltage-gated channel protein Shaker, putative Get druggable targets OG5_127659 All targets in OG5_127659
Echinococcus granulosus potassium voltage gated channel subfamily A Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_127659 All targets in OG5_127659
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127659 All targets in OG5_127659
Echinococcus multilocularis potassium voltage gated channel subfamily A Get druggable targets OG5_127659 All targets in OG5_127659

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis voltage gated potassium channel potassium voltage-gated channel, shaker-related subfamily, member 5 613 aa 521 aa 34.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.0029 0.0017 0.007
Brugia malayi hypothetical protein 0.1209 0.1671 0.1671
Brugia malayi Carboxylesterase family protein 0.1209 0.1671 0.1671
Plasmodium falciparum protoporphyrinogen oxidase 0.0049 0.0046 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.002 0.0005 0.0005
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.1209 0.1671 1
Schistosoma mansoni gliotactin 0.1209 0.1671 0.1671
Loa Loa (eye worm) hypothetical protein 0.1209 0.1671 0.1671
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0695 0.0951 0.5575
Brugia malayi Choline O-acetyltransferase 0.0192 0.0246 0.0246
Schistosoma mansoni cathepsin D (A01 family) 0.002 0.0005 0.0005
Schistosoma mansoni choline o-acyltransferase 0.0192 0.0246 0.0246
Loa Loa (eye worm) hypothetical protein 0.7153 1 1
Echinococcus multilocularis neuroligin 0.1209 0.1671 0.1671
Trypanosoma cruzi UDP-galactopyranose mutase 0.0049 0.0046 0.0264
Echinococcus multilocularis potassium voltage gated channel protein 0.0107 0.0126 0.0126
Onchocerca volvulus 0.0049 0.0046 0.0241
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1213 0.1677 0.1677
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.0034 0.0169
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0029 0.0017 0.0017
Echinococcus granulosus hypothetical protein 0.0701 0.096 0.096
Echinococcus multilocularis acetylcholinesterase 0.7153 1 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0046 0.0046
Brugia malayi Carboxylesterase family protein 0.1209 0.1671 0.1671
Onchocerca volvulus 0.0035 0.0026 0.0123
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0029 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0799 0.1096 0.1096
Loa Loa (eye worm) hypothetical protein 0.1209 0.1671 0.1671
Echinococcus multilocularis carboxylesterase 5A 0.7153 1 1
Brugia malayi hypothetical protein 0.002 0.0005 0.0005
Echinococcus granulosus neuroligin 0.1209 0.1671 0.1671
Loa Loa (eye worm) hypothetical protein 0.0049 0.0046 0.0046
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0107 0.0126 0.0126
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.1209 0.1671 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0026 0.0026
Trichomonas vaginalis set domain proteins, putative 0.0277 0.0366 0.2164
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.002 0.0005 0.0005
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0026 0.0026
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.002 0.0005 0.0005
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0049 0.0046 0.5
Echinococcus granulosus para nitrobenzyl esterase 0.1209 0.1671 0.1671
Plasmodium vivax SET domain protein, putative 0.0035 0.0026 0.5113
Brugia malayi amine oxidase, flavin-containing family protein 0.0049 0.0046 0.0046
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0029 0.0017 0.0017
Schistosoma mansoni memapsin-2 (A01 family) 0.0505 0.0685 0.0685
Schistosoma mansoni voltage-gated potassium channel 0.0051 0.0049 0.0049
Loa Loa (eye worm) aspartic protease BmAsp-2 0.002 0.0005 0.0005
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0047 0.0043 0.0043
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.002 0.0005 0.0005
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0049 0.0046 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0026 0.0026
Brugia malayi Pre-SET motif family protein 0.0035 0.0026 0.0026
Schistosoma mansoni voltage-gated potassium channel 0.0107 0.0126 0.0126
Schistosoma mansoni amine oxidase 0.0049 0.0046 0.0046
Onchocerca volvulus 0.0029 0.0017 0.007
Schistosoma mansoni amine oxidase 0.0049 0.0046 0.0046
Schistosoma mansoni hypothetical protein 0.0061 0.0062 0.0062
Leishmania major C-8 sterol isomerase-like protein 0.0799 0.1096 1
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0799 0.1096 0.1096
Brugia malayi hypothetical protein 0.002 0.0005 0.0005
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0035 0.0035
Loa Loa (eye worm) hypothetical protein 0.1209 0.1671 0.1671
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0026 0.0026
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0107 0.0126 0.0126
Echinococcus granulosus lysine specific histone demethylase 1A 0.0049 0.0046 0.0046
Mycobacterium ulcerans carboxylesterase, LipT 0.1209 0.1671 1
Echinococcus granulosus acetylcholinesterase 0.7153 1 1
Onchocerca volvulus 0.1209 0.1671 1
Loa Loa (eye worm) hypothetical protein 0.7153 1 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0046 0.0046
Leishmania major UDP-galactopyranose mutase 0.0049 0.0046 0.0264
Echinococcus multilocularis choline O acetyltransferase 0.0192 0.0246 0.0246
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0102 0.012 0.012
Onchocerca volvulus 0.1209 0.1671 1
Onchocerca volvulus 0.0277 0.0366 0.2164
Loa Loa (eye worm) hypothetical protein 0.0049 0.0046 0.0046
Loa Loa (eye worm) carboxylesterase 0.1209 0.1671 0.1671
Loa Loa (eye worm) hypothetical protein 0.0408 0.0549 0.0549
Brugia malayi Pepsin A precursor 0.002 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0035 0.0026 0.0026
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.002 0.0005 0.0005
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0049 0.0046 0.0046
Loa Loa (eye worm) carboxylesterase 0.7153 1 1
Onchocerca volvulus 0.0029 0.0017 0.007
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0047 0.0043 0.0043
Schistosoma mansoni choline o-acyltransferase 0.0029 0.0017 0.0017
Onchocerca volvulus 0.1209 0.1671 1
Brugia malayi Carboxylesterase family protein 0.1209 0.1671 0.1671
Entamoeba histolytica hypothetical protein 0.0042 0.0035 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0695 0.0951 0.5575
Loa Loa (eye worm) hypothetical protein 0.0107 0.0126 0.0126
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0646 0.0883 0.5152
Schistosoma mansoni voltage-gated potassium channel 0.0107 0.0126 0.0126
Onchocerca volvulus 0.1209 0.1671 1
Schistosoma mansoni hypothetical protein 0.0042 0.0035 0.0035
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0047 0.0043 0.0043
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.0026 0.0026
Entamoeba histolytica hypothetical protein 0.0042 0.0035 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.7153 1 1
Loa Loa (eye worm) hypothetical protein 0.1209 0.1671 0.1671
Echinococcus granulosus family S9 non peptidase ue S09 family 0.1209 0.1671 0.1671
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.7153 1 1
Loa Loa (eye worm) hypothetical protein 0.1209 0.1671 0.1671
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0029 0.0017 0.0017
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0035 0.0035
Echinococcus multilocularis BC026374 protein (S09 family) 0.1209 0.1671 0.1671
Brugia malayi hypothetical protein 0.0049 0.0046 0.0046
Echinococcus granulosus potassium voltage gated channel protein 0.0107 0.0126 0.0126
Loa Loa (eye worm) hypothetical protein 0.0049 0.0046 0.0046
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0049 0.0046 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0799 0.1096 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0017 0.0017
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0244 0.0318 0.0318
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.002 0.0005 0.0005
Loa Loa (eye worm) aspartic protease BmAsp-1 0.002 0.0005 0.0005
Brugia malayi Pre-SET motif family protein 0.0244 0.0318 0.0318
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.002 0.0005 0.0005
Echinococcus granulosus carboxylesterase 5A 0.7153 1 1
Entamoeba histolytica hypothetical protein 0.0042 0.0035 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.1209 0.1671 0.1671
Loa Loa (eye worm) hypothetical protein 0.002 0.0005 0.0005
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0029 0.0017 0.0017
Schistosoma mansoni acetylcholinesterase 0.1209 0.1671 0.1671
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.002 0.0005 0.0005
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.002 0.0005 0.0005
Echinococcus granulosus BC026374 protein S09 family 0.1209 0.1671 0.1671
Onchocerca volvulus 0.0029 0.0017 0.007
Loa Loa (eye worm) aspartyl protease 6 0.002 0.0005 0.0005
Schistosoma mansoni voltage-gated potassium channel 0.0051 0.0049 0.0049
Echinococcus multilocularis acetylcholinesterase 0.7153 1 1
Loa Loa (eye worm) choline O-acetyltransferase 0.0192 0.0246 0.0246
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0026 0.5113
Brugia malayi Carboxylesterase family protein 0.1209 0.1671 0.1671
Trypanosoma brucei C-8 sterol isomerase, putative 0.0799 0.1096 1
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0029 0.0017 0.0017
Schistosoma mansoni BC026374 protein (S09 family) 0.1209 0.1671 0.1671
Schistosoma mansoni neuroligin 3 (S09 family) 0.1209 0.1671 0.1671
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0049 0.0046 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0029 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0192 0.0246 0.0246
Onchocerca volvulus 0.1209 0.1671 1
Brugia malayi Carboxylesterase family protein 0.7153 1 1
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0029 0.0017 0.0017
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0034 0.0024 0.0024
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.1209 0.1671 0.1671
Loa Loa (eye worm) hypothetical protein 0.0049 0.0046 0.0046
Brugia malayi SWIRM domain containing protein 0.0049 0.0046 0.0046
Plasmodium vivax hypothetical protein, conserved 0.0049 0.0046 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0005 0.0005
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0049 0.0046 0.0046
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0049 0.0046 1
Entamoeba histolytica hypothetical protein 0.0042 0.0035 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.1209 0.1671 1
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0029 0.0017 0.0017
Brugia malayi aspartic protease BmAsp-2, identical 0.002 0.0005 0.0005
Loa Loa (eye worm) carboxylesterase 0.1209 0.1671 0.1671
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1209 0.1671 0.1671
Toxoplasma gondii histone lysine-specific demethylase 0.0049 0.0046 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0047 0.0043 0.0043
Echinococcus granulosus acetylcholinesterase 0.7153 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1209 0.1671 0.1671
Loa Loa (eye worm) hypothetical protein 0.1209 0.1671 0.1671
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.1209 0.1671 1
Plasmodium vivax hypothetical protein, conserved 0.0049 0.0046 1
Brugia malayi Eukaryotic aspartyl protease family protein 0.002 0.0005 0.0005
Echinococcus multilocularis protoporphyrinogen oxidase 0.0049 0.0046 0.0046
Brugia malayi hypothetical protein 0.0042 0.0035 0.0035
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.0026 0.0026
Echinococcus granulosus lysine specific histone demethylase 1A 0.0049 0.0046 0.0046
Echinococcus multilocularis 0.0049 0.0046 0.0046
Echinococcus multilocularis para nitrobenzyl esterase 0.1209 0.1671 0.1671
Schistosoma mansoni cathepsin D (A01 family) 0.002 0.0005 0.0005
Echinococcus granulosus choline O acetyltransferase 0.0192 0.0246 0.0246
Chlamydia trachomatis protoporphyrinogen oxidase 0.0049 0.0046 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0049 0.0046 0.0046
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.002 0.0005 0.0005
Trichomonas vaginalis spcc417.12 protein, putative 0.1209 0.1671 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.002 0.0005 0.0005
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.0034 0.0169
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0035 0.0035
Loa Loa (eye worm) hypothetical protein 0.0041 0.0035 0.0035
Brugia malayi Serotonin receptor 0.0472 0.0638 0.0638
Echinococcus multilocularis conserved hypothetical protein 0.0689 0.0943 0.0943
Brugia malayi Choline O-acetyltransferase 0.0192 0.0246 0.0246
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0049 0.0046 1
Brugia malayi aspartic protease BmAsp-1, identical 0.002 0.0005 0.0005
Trypanosoma cruzi UDP-galactopyranose mutase 0.0049 0.0046 0.0264
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0026 0.0026

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Effect on ventricular effective refractory period in pig at 30 mg/kg after 15 mins ChEMBL. 16793267
Activity (functional) = 12 % Increase in atrial effective refractory period in pig at 30 mg/kg after 15 mins ChEMBL. 16793267
Activity (functional) = 90 % Blockade of Kv1.5 channel expressed in LTK cells at 1 uM by patch clamp method ChEMBL. 16793267
Activity (functional) = 90 % Blockade of Kv1.5 channel expressed in LTK cells at 1 uM by patch clamp method ChEMBL. 16793267
Activity (binding) = 10.1 uM Inhibition of Kv1.3 channel ChEMBL. 16793267
Activity (binding) = 10.1 uM Inhibition of Kv1.3 channel ChEMBL. 16793267
Activity (binding) = 26 uM Inhibition of L type calcium channel ChEMBL. 16793267
Activity (binding) = 26 uM Inhibition of L type calcium channel ChEMBL. 16793267
Activity > 50 uM Inhibition of hERG ChEMBL. 16793267
Activity > 50 uM Inhibition of hERG ChEMBL. 16793267
IC50 (functional) = 294 nM Blockade of Kv1.5 channel expressed in LTK cells by patch clamp method ChEMBL. 16793267
IC50 (functional) = 294 nM Blockade of Kv1.5 channel expressed in LTK cells by patch clamp method ChEMBL. 16793267

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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