Detailed information for compound 1299633

Basic information

Technical information
  • TDR Targets ID: 1299633
  • Name: 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl ]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
  • MW: 396.506 | Formula: C21H24N4O2S
  • H donors: 2 H acceptors: 3 LogP: 4.04 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1nnc([nH]1)SCC(=O)NC(CCc1ccccc1)C
  • InChi: 1S/C21H24N4O2S/c1-15(8-9-16-6-4-3-5-7-16)22-19(26)14-28-21-23-20(24-25-21)17-10-12-18(27-2)13-11-17/h3-7,10-13,15H,8-9,14H2,1-2H3,(H,22,26)(H,23,24,25)
  • InChiKey: CRXOANCFYBNFTC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methyl-3-phenyl-propyl)acetamide
  • 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]thio]-N-(1-methyl-3-phenylpropyl)acetamide
  • 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]thio]-N-(1-methyl-3-phenyl-propyl)acetamide
  • 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)ethanamide
  • NCGC00133355-01
  • G731-0797

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
Loa Loa (eye worm) hypothetical protein 0.0133 0.1819 0.4769
Onchocerca volvulus 0.0077 0.0543 0.5
Echinococcus multilocularis histone acetyltransferase MYST2 0.0056 0.0079 0.0115
Plasmodium vivax hypothetical protein, conserved 0.0077 0.0543 0.5
Schistosoma mansoni hypothetical protein 0.0064 0.0254 0.0373
Trypanosoma cruzi hypothetical protein, conserved 0.0077 0.0543 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0077 0.0543 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0077 0.0543 0.5
Echinococcus granulosus geminin 0.0351 0.6819 1
Trypanosoma brucei hypothetical protein, conserved 0.0077 0.0543 0.5
Brugia malayi Bromodomain containing protein 0.0233 0.4119 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.007 0.039 0.0572
Loa Loa (eye worm) bromodomain containing protein 0.0055 0.0044 0.0114
Loa Loa (eye worm) hypothetical protein 0.0077 0.0543 0.1423
Trichomonas vaginalis D-aminoacylase, putative 0.0077 0.0543 0.5
Loa Loa (eye worm) hypothetical protein 0.0077 0.0543 0.1423
Trypanosoma cruzi hypothetical protein, conserved 0.0077 0.0543 0.5
Loa Loa (eye worm) hypothetical protein 0.0127 0.1683 0.4413
Schistosoma mansoni myelin transcription factor 1 myt1 0.0056 0.0079 0.0115
Echinococcus multilocularis zinc finger protein 0.0061 0.0179 0.0263
Echinococcus granulosus beta LACTamase domain containing family member 0.0077 0.0543 0.0796
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0077 0.0543 0.0796
Loa Loa (eye worm) hypothetical protein 0.0077 0.0543 0.1423
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0112 0.1342 0.1968
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0112 0.1342 0.1968
Loa Loa (eye worm) hypothetical protein 0.0056 0.0079 0.0206
Mycobacterium ulcerans beta-lactamase 0.0077 0.0543 0.5
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0056 0.0079 0.0115
Trichomonas vaginalis D-aminoacylase, putative 0.0077 0.0543 0.5
Schistosoma mansoni bromodomain containing protein 0.0197 0.3286 0.4819
Schistosoma mansoni zinc finger protein 0.0061 0.0179 0.0263
Trichomonas vaginalis D-aminoacylase, putative 0.0077 0.0543 0.5
Brugia malayi MH2 domain containing protein 0.0124 0.1625 0.3829
Loa Loa (eye worm) hypothetical protein 0.0077 0.0543 0.1423
Loa Loa (eye worm) hypothetical protein 0.0077 0.0543 0.1423
Schistosoma mansoni hypothetical protein 0.0351 0.6819 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0186 0.3031 0.4445
Loa Loa (eye worm) hypothetical protein 0.0119 0.1515 0.3972
Echinococcus granulosus fetal alzheimer antigen falz 0.007 0.039 0.0572
Brugia malayi beta-lactamase family protein 0.0077 0.0543 0.1149
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.1625 0.4261
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0077 0.0543 0.1149
Trichomonas vaginalis penicillin-binding protein, putative 0.0077 0.0543 0.5
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0196 0.3255 0.4774
Brugia malayi beta-lactamase 0.0077 0.0543 0.1149
Mycobacterium leprae conserved hypothetical protein 0.0077 0.0543 0.5
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0056 0.0079 0.0115
Echinococcus multilocularis fetal alzheimer antigen, falz 0.007 0.039 0.0572
Toxoplasma gondii ABC1 family protein 0.0077 0.0543 0.5
Loa Loa (eye worm) hypothetical protein 0.0077 0.0543 0.1423
Loa Loa (eye worm) hypothetical protein 0.022 0.3814 1
Echinococcus granulosus zinc finger protein 0.0061 0.0179 0.0263
Loa Loa (eye worm) PHD-finger family protein 0.0064 0.0254 0.0667
Echinococcus multilocularis beta LACTamase domain containing family member 0.0077 0.0543 0.0796
Brugia malayi Bromodomain containing protein 0.0119 0.151 0.3543
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0077 0.0543 0.1423
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0077 0.0543 0.0796
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0196 0.3255 0.4774
Mycobacterium leprae Probable lipase LipE 0.0077 0.0543 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.1625 0.4261
Leishmania major hypothetical protein, conserved 0.0077 0.0543 0.5
Brugia malayi PHD-finger family protein 0.0077 0.0558 0.1188
Loa Loa (eye worm) beta-lactamase 0.0077 0.0543 0.1423
Echinococcus granulosus histone acetyltransferase MYST2 0.0056 0.0079 0.0115
Onchocerca volvulus 0.0077 0.0543 0.5
Echinococcus multilocularis geminin 0.0351 0.6819 1
Onchocerca volvulus 0.0077 0.0543 0.5
Loa Loa (eye worm) MBCTL1 0.0056 0.0079 0.0206
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0186 0.3031 0.4445
Schistosoma mansoni hypothetical protein 0.0351 0.6819 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0077 0.0543 0.5
Trichomonas vaginalis esterase, putative 0.0077 0.0543 0.5
Schistosoma mansoni hypothetical protein 0.0302 0.5679 0.8329
Mycobacterium ulcerans hypothetical protein 0.0077 0.0543 0.5
Mycobacterium ulcerans lipase LipD 0.0077 0.0543 0.5
Brugia malayi beta-lactamase family protein 0.0077 0.0543 0.1149

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.5119 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) 23.9341 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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.
 
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

No literature references available for this target.

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