Detailed information for compound 1422681

Basic information

Technical information
  • TDR Targets ID: 1422681
  • Name: 2-(2-chlorophenyl)-5-(hydroxymethyl)-N-(thiop hen-2-ylmethyl)triazole-4-carboxamide
  • MW: 348.807 | Formula: C15H13ClN4O2S
  • H donors: 2 H acceptors: 4 LogP: 2.5 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1nn(nc1C(=O)NCc1cccs1)c1ccccc1Cl
  • InChi: 1S/C15H13ClN4O2S/c16-11-5-1-2-6-13(11)20-18-12(9-21)14(19-20)15(22)17-8-10-4-3-7-23-10/h1-7,21H,8-9H2,(H,17,22)
  • InChiKey: GVLTWVJOUBQHBU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(2-chlorophenyl)-5-(hydroxymethyl)-N-(2-thienylmethyl)triazole-4-carboxamide
  • 2-(2-chlorophenyl)-5-(hydroxymethyl)-N-(2-thienylmethyl)-4-triazolecarboxamide
  • 2-(2-chlorophenyl)-5-methylol-N-(2-thienylmethyl)triazole-4-carboxamide
  • 2-(2-chlorophenyl)-5-(hydroxymethyl)-N-(thiophen-2-ylmethyl)-1,2,3-triazole-4-carboxamide
  • NCGC00117004-01
  • D217-0240

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
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
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0116 0.2565 0.2565
Schistosoma mansoni hypothetical protein 0.0103 0.2112 0.3326
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0729 0.0729
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.8296 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.2112 0.2112
Schistosoma mansoni hypothetical protein 0.0058 0.0523 0.0824
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0523 0.0523
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0079 0.1261 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0729 0.1149
Brugia malayi Latrophilin receptor protein 2 0.0103 0.2112 0.2112
Brugia malayi hypothetical protein 0.0286 0.8571 0.8571
Brugia malayi Probable ClpP-like protease 0.0079 0.1261 0.1261
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0079 0.1261 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Echinococcus multilocularis GPCR, family 2 0.0103 0.2112 0.2464
Brugia malayi Pre-SET motif family protein 0.0251 0.7359 0.7359
Loa Loa (eye worm) hypothetical protein 0.0326 1 1
Onchocerca volvulus 0.0286 0.8589 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0079 0.1261 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0729 0.1149
Loa Loa (eye worm) latrophilin receptor protein 2 0.0103 0.2112 0.2112
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0052 0.0296 0.0357
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0103 0.2112 0.2464
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0079 0.1261 0.5
Trichomonas vaginalis set domain proteins, putative 0.0286 0.8589 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0116 0.2565 0.2993
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.1261 1
Brugia malayi RNA binding protein 0.0064 0.0729 0.0729
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0079 0.1261 0.1471
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0729 0.0729
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0052 0.0296 0.235
Loa Loa (eye worm) hypothetical protein 0.0223 0.6349 0.6349
Schistosoma mansoni survival motor neuron protein 0.0058 0.0523 0.0824
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0729 0.1149
Brugia malayi Calcitonin receptor-like protein seb-1 0.0326 1 1
Echinococcus granulosus tar DNA binding protein 0.0064 0.0729 0.0851
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0729 0.0851
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.8571 1
Loa Loa (eye worm) RNA binding protein 0.0064 0.0729 0.0729
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0079 0.1261 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0103 0.2112 0.2464
Onchocerca volvulus 0.0058 0.0523 0.0609
Brugia malayi TAR-binding protein 0.0064 0.0729 0.0729
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0103 0.2112 0.2464
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0079 0.1261 0.1471
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0103 0.2112 0.2112
Schistosoma mansoni hypothetical protein 0.0223 0.6349 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0052 0.0296 0.0346
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.1261 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0079 0.1261 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0116 0.2565 0.2565
Schistosoma mansoni peptidase Clp (S14 family) 0.0079 0.1261 0.1987
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.1261 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.8571 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.1261 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0043 0 0.5
Echinococcus granulosus GPCR family 2 0.0103 0.2112 0.2464
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0326 1 1
Schistosoma mansoni hypothetical protein 0.0103 0.2112 0.3326
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.7359 0.7359
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0116 0.2565 0.2993
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0079 0.1261 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0729 0.1149
Loa Loa (eye worm) hypothetical protein 0.0286 0.8571 0.8571
Echinococcus granulosus peptidase Clp S14 family 0.0052 0.0296 0.0346
Loa Loa (eye worm) hypothetical protein 0.0079 0.1261 0.1261
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0052 0.0296 0.0357
Brugia malayi latrophilin 2 splice variant baaae 0.0223 0.6349 0.6349
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0729 0.1149
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0103 0.2112 0.2464
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0729 0.0729
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0111 0.2378 0.3746
Leishmania major hypothetical protein, conserved 0.0043 0 0.5
Schistosoma mansoni hypothetical protein 0.0103 0.2112 0.3326
Schistosoma mansoni hypothetical protein 0.0103 0.2112 0.3326

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 6.3096 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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