Detailed information for compound 1226693

Basic information

Technical information
  • TDR Targets ID: 1226693
  • Name: ethyl 1-[(2,3,4,5,6-pentamethylphenyl)methyl] triazole-4-carboxylate
  • MW: 301.383 | Formula: C17H23N3O2
  • H donors: 0 H acceptors: 3 LogP: 3.66 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1nnn(c1)Cc1c(C)c(C)c(c(c1C)C)C
  • InChi: 1S/C17H23N3O2/c1-7-22-17(21)16-9-20(19-18-16)8-15-13(5)11(3)10(2)12(4)14(15)6/h9H,7-8H2,1-6H3
  • InChiKey: BCIXSYIHPDUKMN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(2,3,4,5,6-pentamethylphenyl)methyl]-4-triazolecarboxylic acid ethyl ester
  • 1-(2,3,4,5,6-pentamethylbenzyl)triazole-4-carboxylic acid ethyl ester
  • ethyl 1-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,2,3-triazole-4-carboxylate
  • SMR000229787
  • ethyl 1-(2,3,4,5,6-pentamethylbenzyl)-1H-1,2,3-triazole-4-carboxylate
  • AP-006/41746419
  • ZINC00384294
  • MLS000706566

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0122 0.3059 0.5389
Brugia malayi RNA recognition motif domain containing protein 0.0139 0.3519 0.3519
Plasmodium falciparum glutathione reductase 0.0048 0.1016 1
Echinococcus multilocularis geminin 0.0184 0.4765 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0373 1 1
Onchocerca volvulus 0.0033 0.0604 0.0812
Plasmodium vivax glutathione reductase, putative 0.0048 0.1016 1
Brugia malayi Pre-SET motif family protein 0.0035 0.0663 0.0663
Echinococcus granulosus beta LACTamase domain containing family member 0.0033 0.0604 0.1267
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0034 0.0627 0.1316
Giardia lamblia Histone acetyltransferase GCN5 0.0042 0.0857 1
Schistosoma mansoni tar DNA-binding protein 0.0139 0.3519 0.7386
Brugia malayi beta-lactamase family protein 0.0033 0.0604 0.0604
Trypanosoma brucei trypanothione reductase 0.0048 0.1016 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.011 0.272 0.4762
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0017 0.0147 0.0308
Mycobacterium ulcerans lipase LipD 0.0033 0.0604 1
Mycobacterium tuberculosis Probable esterase LipL 0.0033 0.0604 0.0846
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0663 0.1391
Schistosoma mansoni smad 0.0025 0.0389 0.0816
Brugia malayi MH1 domain containing protein 0.0025 0.0389 0.0389
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0025 0.0389 0.0816
Brugia malayi hypothetical protein 0.0023 0.0329 0.0329
Mycobacterium tuberculosis Conserved protein 0.0033 0.0604 0.0846
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0017 0.0147 0.0147
Trypanosoma brucei PAB1-binding protein , putative 0.0023 0.0329 0.209
Brugia malayi TAR-binding protein 0.0139 0.3519 0.3519
Leishmania major trypanothione reductase 0.0048 0.1016 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0033 0.0604 0.0604
Toxoplasma gondii ABC1 family protein 0.0033 0.0604 0.5257
Trypanosoma cruzi trypanothione reductase, putative 0.0048 0.1016 1
Brugia malayi beta-lactamase family protein 0.0033 0.0604 0.0604
Brugia malayi RNA binding protein 0.0139 0.3519 0.3519
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0212 0.555 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0046 0.0963 0.2022
Plasmodium falciparum thioredoxin reductase 0.0048 0.1016 1
Treponema pallidum NADH oxidase 0.0017 0.0147 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0023 0.0329 0.209
Loa Loa (eye worm) hypothetical protein 0.0023 0.0329 0.0329
Mycobacterium tuberculosis Putative ferredoxin reductase 0.011 0.272 0.4762
Echinococcus granulosus GPCR family 2 0.0053 0.1157 0.2427
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0033 0.0604 0.0846
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0017 0.0147 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.0604 0.0604
Leishmania major hypothetical protein, conserved 0.0033 0.0604 0.5257
Brugia malayi N-terminal motif family protein 0.0196 0.5097 0.5097
Trichomonas vaginalis D-aminoacylase, putative 0.0033 0.0604 0.0627
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0157 0.403 0.8458
Brugia malayi beta-lactamase 0.0033 0.0604 0.0604
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0663 0.5935
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0663 0.1391
Schistosoma mansoni tar DNA-binding protein 0.0139 0.3519 0.7386
Plasmodium vivax hypothetical protein, conserved 0.0033 0.0604 0.5257
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0104 0.2554 0.536
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0033 0.0604 0.0604
Loa Loa (eye worm) MH1 domain-containing protein 0.0025 0.0389 0.0389
Brugia malayi MH1 domain containing protein 0.0014 0.0075 0.0075
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0046 0.0963 0.9394
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0104 0.2554 0.536
Loa Loa (eye worm) hypothetical protein 0.0033 0.0604 0.0604
Mycobacterium tuberculosis Probable oxidoreductase 0.0122 0.3059 0.5389
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0046 0.0963 0.9394
Brugia malayi glutathione reductase 0.0048 0.1016 0.1016
Plasmodium vivax thioredoxin reductase, putative 0.0048 0.1016 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0042 0.0857 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0104 0.2554 0.536
Echinococcus multilocularis beta LACTamase domain containing family member 0.0033 0.0604 0.1267
Mycobacterium tuberculosis Probable hydrolase 0.0033 0.0604 0.0846
Schistosoma mansoni hypothetical protein 0.0053 0.1157 0.2427
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0048 0.1016 0.1609
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0104 0.2554 0.536
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0663 0.1391
Loa Loa (eye worm) beta-lactamase 0.0033 0.0604 0.0604
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0012 0.0025 0.0025
Brugia malayi hypothetical protein 0.0015 0.0101 0.0101
Loa Loa (eye worm) glutathione reductase 0.0048 0.1016 0.1016
Schistosoma mansoni hypothetical protein 0.0184 0.4765 1
Echinococcus multilocularis GPCR, family 2 0.0053 0.1157 0.2427
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0053 0.1157 0.2427
Mycobacterium ulcerans hypothetical protein 0.0033 0.0604 1
Loa Loa (eye worm) hypothetical protein 0.0115 0.2863 0.2863
Echinococcus multilocularis Smad4 0.0025 0.0389 0.0816
Echinococcus granulosus mothers against decapentaplegic 5 0.0025 0.0389 0.0816
Schistosoma mansoni tar DNA-binding protein 0.0139 0.3519 0.7386
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0017 0.0147 0.0308
Loa Loa (eye worm) RNA binding protein 0.0139 0.3519 0.3519
Mycobacterium tuberculosis Conserved protein 0.0033 0.0604 0.0846
Mycobacterium ulcerans beta-lactamase 0.0033 0.0604 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0033 0.0604 0.0846
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0053 0.1157 0.2427
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0246 0.6497 0.6497
Echinococcus multilocularis tar DNA binding protein 0.0139 0.3519 0.7386
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0033 0.0604 0.0846
Trichomonas vaginalis D-aminoacylase, putative 0.0033 0.0604 0.0627
Echinococcus multilocularis mothers against decapentaplegic 5 0.0025 0.0389 0.0816
Onchocerca volvulus 0.0033 0.0604 0.0812
Mycobacterium tuberculosis Probable dehydrogenase 0.011 0.272 0.4762
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0046 0.0963 0.112
Loa Loa (eye worm) hypothetical protein 0.0014 0.0075 0.0075
Loa Loa (eye worm) hypothetical protein 0.0033 0.0604 0.0604
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0104 0.2554 0.2554
Echinococcus granulosus Smad4 0.0025 0.0389 0.0816
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0663 0.1391
Plasmodium falciparum ataxin-2 like protein, putative 0.0023 0.0329 0.209
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.011 0.272 0.8621
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0168 0.4334 0.4334
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0122 0.3059 0.5389
Onchocerca volvulus 0.028 0.7437 1
Echinococcus granulosus tar DNA binding protein 0.0139 0.3519 0.7386
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0053 0.1157 0.1157
Schistosoma mansoni Smad4 0.0025 0.0389 0.0816
Mycobacterium tuberculosis Probable lipase LipE 0.0033 0.0604 0.0846
Schistosoma mansoni tar DNA-binding protein 0.0139 0.3519 0.7386
Schistosoma mansoni smad1 5 8 and 0.0025 0.0389 0.0816
Loa Loa (eye worm) hypothetical protein 0.0033 0.0604 0.0604
Loa Loa (eye worm) thioredoxin reductase 0.0048 0.1016 0.1016
Plasmodium vivax SET domain protein, putative 0.0035 0.0663 0.5935
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.0663 0.1391
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0104 0.2554 0.536
Brugia malayi Smad1 0.0025 0.0389 0.0389
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0196 0.5097 0.6853
Echinococcus granulosus smad 0.0025 0.0389 0.0816
Leishmania major hypothetical protein, conserved 0.0023 0.0329 0.209
Trypanosoma cruzi PAB1-binding protein , putative 0.0023 0.0329 0.209
Loa Loa (eye worm) hypothetical protein 0.0168 0.4334 0.4334
Plasmodium vivax ataxin-2 like protein, putative 0.0023 0.0329 0.209
Schistosoma mansoni hypothetical protein 0.0053 0.1157 0.2427
Brugia malayi latrophilin 2 splice variant baaae 0.0115 0.2863 0.2863
Plasmodium falciparum histone acetyltransferase GCN5 0.0042 0.0857 0.8169
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0053 0.1157 0.2427
Loa Loa (eye worm) nuclear factor I 0.0014 0.0075 0.0075
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0053 0.1157 0.2427
Brugia malayi MH2 domain containing protein 0.0025 0.0389 0.0389
Trichomonas vaginalis penicillin-binding protein, putative 0.0033 0.0604 0.0627
Schistosoma mansoni hypothetical protein 0.0053 0.1157 0.2427
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0033 0.0604 1
Mycobacterium tuberculosis Probable reductase 0.011 0.272 0.4762
Mycobacterium ulcerans esterase/lipase LipP 0.0033 0.0604 1
Schistosoma mansoni tar DNA-binding protein 0.0139 0.3519 0.7386
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0025 0.0389 0.0816
Trichomonas vaginalis set domain proteins, putative 0.028 0.7437 1
Brugia malayi MH1 domain containing protein 0.0014 0.0075 0.0075
Echinococcus granulosus histone acetyltransferase KAT2B 0.0153 0.3908 0.8202
Mycobacterium tuberculosis Probable lipase LipD 0.0033 0.0604 0.0846
Schistosoma mansoni hypothetical protein 0.0184 0.4765 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0157 0.403 0.8458
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0663 0.1391
Schistosoma mansoni smad1 5 8 and 0.0025 0.0389 0.0816
Trichomonas vaginalis esterase, putative 0.0033 0.0604 0.0627
Onchocerca volvulus 0.0033 0.0604 0.0812
Brugia malayi Calcitonin receptor-like protein seb-1 0.0168 0.4334 0.4334
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.011 0.272 0.4762
Schistosoma mansoni hypothetical protein 0.0115 0.2863 0.6009
Trichomonas vaginalis bromodomain-containing protein, putative 0.0046 0.0963 0.112
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.011 0.272 0.4762
Echinococcus granulosus thioredoxin glutathione reductase 0.0048 0.1016 0.2133
Loa Loa (eye worm) hypothetical protein 0.0035 0.0663 0.0663
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0147 0.5
Brugia malayi Thioredoxin reductase 0.0048 0.1016 0.1016
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0046 0.0963 0.9394
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0033 0.0604 0.1267
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0139 0.3519 0.3519
Toxoplasma gondii thioredoxin reductase 0.0048 0.1016 1
Loa Loa (eye worm) acetyltransferase 0.0157 0.403 0.403
Trichomonas vaginalis penicillin-binding protein, putative 0.0033 0.0604 0.0627
Echinococcus multilocularis smad 0.0025 0.0389 0.0816
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0168 0.4334 0.4334
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0012 0.0025 0.0025
Brugia malayi MH1 domain containing protein 0.0025 0.0389 0.0389
Loa Loa (eye worm) hypothetical protein 0.0053 0.1157 0.1157
Loa Loa (eye worm) hypothetical protein 0.0196 0.5097 0.5097
Mycobacterium tuberculosis Conserved protein 0.0033 0.0604 0.0846
Brugia malayi Latrophilin receptor protein 2 0.0053 0.1157 0.1157
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0122 0.3059 1
Brugia malayi MH2 domain containing protein 0.0025 0.0389 0.0389
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0033 0.0604 0.1267
Brugia malayi acetyltransferase, GNAT family protein 0.0157 0.403 0.403
Loa Loa (eye worm) transcription factor SMAD2 0.0373 1 1
Schistosoma mansoni smad1 5 8 and 0.0025 0.0389 0.0816
Trypanosoma cruzi hypothetical protein, conserved 0.0033 0.0604 0.5257
Loa Loa (eye worm) hypothetical protein 0.0033 0.0604 0.0604
Toxoplasma gondii LsmAD domain-containing protein 0.0023 0.0329 0.209
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.0663 0.1391
Brugia malayi Pre-SET motif family protein 0.0246 0.6497 0.6497
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0104 0.2554 0.536
Echinococcus multilocularis thioredoxin glutathione reductase 0.0048 0.1016 0.2133
Loa Loa (eye worm) latrophilin receptor protein 2 0.0053 0.1157 0.1157
Echinococcus granulosus TGF beta signal transducer SmadC 0.0025 0.0389 0.0816
Trypanosoma cruzi PAB1-binding protein , putative 0.0023 0.0329 0.209
Trichomonas vaginalis D-aminoacylase, putative 0.0033 0.0604 0.0627
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0104 0.2554 0.2554
Trypanosoma cruzi hypothetical protein, conserved 0.0033 0.0604 0.5257
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0147 0.5
Echinococcus granulosus geminin 0.0184 0.4765 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0025 0.0389 0.0389
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0017 0.0147 0.0308
Loa Loa (eye worm) hypothetical protein 0.0033 0.0604 0.0604
Loa Loa (eye worm) TAR-binding protein 0.0139 0.3519 0.3519
Loa Loa (eye worm) Smad1 0.0025 0.0389 0.0389
Onchocerca volvulus 0.0035 0.0663 0.0891
Schistosoma mansoni hypothetical protein 0.0053 0.1157 0.2427
Trypanosoma brucei hypothetical protein, conserved 0.0033 0.0604 0.5257
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0104 0.2554 0.536

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.082 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 0.2936 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 112.2018 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens ChEMBL23

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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