Detailed information for compound 1256259

Basic information

Technical information
  • TDR Targets ID: 1256259
  • Name: N-(2-methoxyphenyl)-4-[[5-(4-methylphenyl)-4- phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobuta namide
  • MW: 472.559 | Formula: C26H24N4O3S
  • H donors: 1 H acceptors: 4 LogP: 5.23 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1NC(=O)CC(=O)CSc1nnc(n1c1ccccc1)c1ccc(cc1)C
  • InChi: 1S/C26H24N4O3S/c1-18-12-14-19(15-13-18)25-28-29-26(30(25)20-8-4-3-5-9-20)34-17-21(31)16-24(32)27-22-10-6-7-11-23(22)33-2/h3-15H,16-17H2,1-2H3,(H,27,32)
  • InChiKey: YPPJHVYFOWSIJM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2-methoxyphenyl)-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxo-butanamide
  • N-(2-methoxyphenyl)-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]-3-oxobutanamide
  • 3-keto-N-(2-methoxyphenyl)-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]butyramide
  • AG-690/40754880
  • MLS000562806
  • N-(2-Methoxy-phenyl)-3-oxo-4-(4-phenyl-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-butyramide
  • SMR000177709
  • BAS 02790325

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.2652 0.2652
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2652 0.1904
Trypanosoma brucei DNA polymerase eta, putative 0.0054 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.2652 0.1904
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.2652 0.2652
Loa Loa (eye worm) hypothetical protein 0.0054 1 1
Schistosoma mansoni DNA polymerase eta 0.0054 1 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.6161 0.5
Echinococcus granulosus dna polymerase eta 0.0054 1 1
Leishmania major DNA polymerase eta, putative 0.0038 0.6161 0.4775
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2652 0.1904
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.2652 0.5
Echinococcus multilocularis dna polymerase kappa 0.0023 0.2652 0.2652
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2652 0.1904
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.6161 0.4775
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2652 0.1904
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.2652 0.5
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.2652 0.2652
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2652 0.1904
Giardia lamblia DINP protein human, muc B family 0.0023 0.2652 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.2652 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.2652 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2652 0.1904
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.2652 0.1904
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.2652 0.2652
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2652 0.1904
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.2652 0.5
Onchocerca volvulus 0.0012 0 0.5
Echinococcus multilocularis dna polymerase eta 0.0054 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2652 0.1904
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.2652 0.5
Echinococcus granulosus dna polymerase kappa 0.0023 0.2652 0.2652
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2652 0.1904
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.2652 0.2652
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.2652 0.1904
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.2652 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2652 0.1904
Leishmania major DNA polymerase eta, putative 0.0054 1 1
Trypanosoma brucei unspecified product 0.0023 0.2652 0.1904
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.2652 0.2652

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 75.6863 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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