Detailed information for compound 1336587

Basic information

Technical information
  • TDR Targets ID: 1336587
  • Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5- [(2,6-dioxo-3H-pyrimidin-4-yl)methyl]-4-(4-me thoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acet amide
  • MW: 566.94 | Formula: C23H18ClF3N6O4S
  • H donors: 3 H acceptors: 7 LogP: 4.55 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)n1c(SCC(=O)Nc2cc(ccc2Cl)C(F)(F)F)nnc1Cc1cc(O)nc(n1)O
  • InChi: 1S/C23H18ClF3N6O4S/c1-37-15-5-3-14(4-6-15)33-18(9-13-10-19(34)30-21(36)28-13)31-32-22(33)38-11-20(35)29-17-8-12(23(25,26)27)2-7-16(17)24/h2-8,10H,9,11H2,1H3,(H,29,35)(H2,28,30,34,36)
  • InChiKey: JYOFLYSIAONRMD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2,6-dioxo-3H-pyrimidin-4-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]thio]acetamide
  • N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2,6-diketo-3H-pyrimidin-4-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]thio]acetamide
  • N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2,6-dioxo-3H-pyrimidin-4-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamide
  • MLS000680428
  • SMR000324570

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
Brugia malayi Pre-SET motif family protein 0.0225 0.1242 0.442
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0106 0.0398
Loa Loa (eye worm) hypothetical protein 0.0026 0.007 0.0257
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0016 0.006
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0073 0.0267
Brugia malayi intermediate filament protein 0.0027 0.0073 0.026
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0166 0.0894 0.0879
Echinococcus multilocularis lamin dm0 0.0027 0.0073 0.0057
Echinococcus granulosus death domain containing protein 0.0166 0.0894 0.0879
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0106 0.0398
Schistosoma mansoni hypothetical protein 0.0037 0.0133 0.0518
Brugia malayi hypothetical protein 0.0039 0.0145 0.0516
Brugia malayi Immunoglobulin I-set domain containing protein 0.0166 0.0894 0.3182
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0085 0.0418 0.8342
Echinococcus granulosus Ankyrin 0.0166 0.0898 0.0883
Loa Loa (eye worm) glutathione reductase 0.0037 0.0136 0.0499
Brugia malayi Protein kinase domain containing protein 0.0166 0.0894 0.3182
Loa Loa (eye worm) hypothetical protein 0.0032 0.0106 0.0388
Leishmania major trypanothione reductase 0.0037 0.0136 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0085 0.0418 0.8342
Loa Loa (eye worm) hypothetical protein 0.0166 0.0894 0.3275
Brugia malayi Uncoordinated protein 44 0.0166 0.0894 0.3182
Mycobacterium tuberculosis Probable dehydrogenase 0.0085 0.0418 0.8342
Plasmodium falciparum glutathione reductase 0.0037 0.0136 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0037 0.0136 0.0499
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0106 0.009
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0233 0.0831
Loa Loa (eye worm) hypothetical protein 0.0166 0.0898 0.329
Echinococcus granulosus thioredoxin glutathione reductase 0.0038 0.0139 0.0123
Schistosoma mansoni netrin receptor unc5 0.0166 0.0894 0.3899
Echinococcus multilocularis lamin 0.0027 0.0073 0.0057
Plasmodium vivax thioredoxin reductase, putative 0.0037 0.0136 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0095 0.0474 1
Schistosoma mansoni lamin 0.0027 0.0073 0.0251
Echinococcus granulosus geminin 0.0183 0.0995 0.0981
Echinococcus multilocularis nuclear factor of activated T cells 5 0.1708 1 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0106 0.009
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0073 0.026
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0106 0.0398
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0016 0.0058
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0166 0.0898 0.3918
Schistosoma mansoni ankyrin 23/unc44 0.0166 0.0894 0.3899
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0095 0.0474 1
Brugia malayi Pre-SET motif family protein 0.0032 0.0106 0.0377
Entamoeba histolytica hypothetical protein 0.0039 0.0145 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0016 0.0058
Brugia malayi glutathione reductase 0.0037 0.0136 0.0485
Schistosoma mansoni hypothetical protein 0.0166 0.0894 0.3899
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0073 0.0267
Echinococcus granulosus intermediate filament protein 0.0027 0.0073 0.0057
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0085 0.0418 0.8342
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0225 0.1242 0.4549
Echinococcus multilocularis jun protein 0.049 0.2809 0.2797
Brugia malayi bZIP transcription factor family protein 0.049 0.2809 1
Schistosoma mansoni hypothetical protein 0.0183 0.0995 0.435
Trypanosoma brucei trypanothione reductase 0.0037 0.0136 0.5
Toxoplasma gondii thioredoxin reductase 0.0037 0.0136 1
Entamoeba histolytica hypothetical protein 0.0039 0.0145 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0085 0.0418 0.8342
Schistosoma mansoni jun-related protein 0.0398 0.2267 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0106 0.009
Echinococcus granulosus lamin dm0 0.0027 0.0073 0.0057
Entamoeba histolytica hypothetical protein 0.0039 0.0145 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.0233 0.0855
Plasmodium falciparum thioredoxin reductase 0.0037 0.0136 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0145 0.0572
Mycobacterium tuberculosis Probable reductase 0.0085 0.0418 0.8342
Onchocerca volvulus 0.0385 0.2188 1
Echinococcus granulosus netrin receptor unc 5 0.0166 0.0894 0.0879
Loa Loa (eye worm) hypothetical protein 0.0477 0.273 1
Onchocerca volvulus Netrin receptor homolog 0.0166 0.0894 0.3882
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0133 0.0473
Onchocerca volvulus 0.0256 0.1429 0.6412
Echinococcus multilocularis netrin receptor unc 5 0.0166 0.0894 0.0879
Loa Loa (eye worm) hypothetical protein 0.0037 0.0133 0.0487
Brugia malayi Thioredoxin reductase 0.0037 0.0136 0.0485
Schistosoma mansoni hypothetical protein 0.0398 0.2267 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.049 0.2809 0.2797
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0166 0.0894 0.3275
Schistosoma mansoni hypothetical protein 0.0039 0.0145 0.0572
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.0099 0.0083
Echinococcus granulosus lamin 0.0027 0.0073 0.0057
Echinococcus multilocularis geminin 0.0183 0.0995 0.0981
Trypanosoma cruzi trypanothione reductase, putative 0.0037 0.0136 0.5
Echinococcus granulosus jun protein 0.049 0.2809 0.2797
Schistosoma mansoni hypothetical protein 0.0183 0.0995 0.435
Loa Loa (eye worm) hypothetical protein 0.0017 0.0016 0.006
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0166 0.0894 0.0879
Schistosoma mansoni lamin 0.0027 0.0073 0.0251
Brugia malayi Death domain containing protein 0.0166 0.0894 0.3182
Schistosoma mansoni intermediate filament proteins 0.0027 0.0073 0.0251
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0095 0.0474 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0038 0.0139 0.0123
Echinococcus multilocularis musashi 0.0027 0.0073 0.0057
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0145 0.0129
Trichomonas vaginalis set domain proteins, putative 0.0256 0.1425 0.5
Echinococcus multilocularis Ankyrin 0.0166 0.0898 0.0883
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0233 0.0855
Loa Loa (eye worm) hypothetical protein 0.0027 0.0073 0.0267
Entamoeba histolytica hypothetical protein 0.0039 0.0145 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0145 0.0129
Onchocerca volvulus 0.0032 0.0106 0.0157
Plasmodium vivax glutathione reductase, putative 0.0037 0.0136 1
Brugia malayi hypothetical protein 0.0385 0.2188 0.7788
Mycobacterium tuberculosis Probable oxidoreductase 0.0095 0.0474 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0106 0.0398
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.049 0.2809 0.2797
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0233 0.0831

Activities

Activity type Activity value Assay description Source 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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