Detailed information for compound 620531

Basic information

Technical information
  • TDR Targets ID: 620531
  • Name: N-(4-chlorophenyl)-2-[[5-[(2,6-dioxo-3H-pyrim idin-4-yl)methyl]-4-(4-fluorophenyl)-1,2,4-tr iazol-3-yl]sulfanyl]acetamide
  • MW: 486.907 | Formula: C21H16ClFN6O3S
  • H donors: 3 H acceptors: 7 LogP: 3.79 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)Cl)CSc1nnc(n1c1ccc(cc1)F)Cc1cc(O)nc(n1)O
  • InChi: 1S/C21H16ClFN6O3S/c22-12-1-5-14(6-2-12)24-19(31)11-33-21-28-27-17(9-15-10-18(30)26-20(32)25-15)29(21)16-7-3-13(23)4-8-16/h1-8,10H,9,11H2,(H,24,31)(H2,25,26,30,32)
  • InChiKey: BWDSZFSDYMZXEO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(4-chlorophenyl)-2-[[5-[(2,6-dioxo-3H-pyrimidin-4-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]thio]acetamide
  • N-(4-chlorophenyl)-2-[[5-[(2,6-diketo-3H-pyrimidin-4-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]thio]acetamide
  • N-(4-chlorophenyl)-2-[[5-[(2,6-dioxo-3H-pyrimidin-4-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamide

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
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0066 0.0356 0.0317
Schistosoma mansoni intermediate filament proteins 0.0169 0.1107 0.2275
Loa Loa (eye worm) glutathione reductase 0.0049 0.0235 0.0447
Echinococcus granulosus Niemann Pick C1 protein 0.0136 0.0866 0.083
Schistosoma mansoni hypothetical protein 0.0066 0.0356 0.0674
Plasmodium vivax SET domain protein, putative 0.003 0.0097 0.4134
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.0173 0.0134
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0125 0.0788 1
Brugia malayi MH1 domain containing protein 0.005 0.0242 0.0389
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0208 0.1393 0.2647
Brugia malayi CHE-14 protein 0.0041 0.0173 0.0255
Brugia malayi MH1 domain containing protein 0.005 0.0242 0.0389
Echinococcus multilocularis protein dispatched 1 0.0047 0.0215 0.0176
Echinococcus granulosus tar DNA binding protein 0.0645 0.4576 0.4554
Entamoeba histolytica hypothetical protein 0.0035 0.0129 0.1641
Schistosoma mansoni tar DNA-binding protein 0.0645 0.4576 0.9665
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.0173 0.0134
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0042 1
Leishmania major trypanothione reductase 0.0049 0.0235 1
Echinococcus granulosus Protein patched homolog 1 0.0041 0.0173 0.0134
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0095 0.0568 1
Brugia malayi Intermediate filament tail domain containing protein 0.0169 0.1107 0.2045
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0042 0.0005
Schistosoma mansoni hypothetical protein 0.0039 0.0162 0.0261
Trypanosoma brucei trypanothione reductase 0.0049 0.0235 0.5
Onchocerca volvulus 0.0203 0.1357 0.8254
Echinococcus granulosus Smad4 0.005 0.0242 0.0204
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0042 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0212 0.1422 0.2702
Brugia malayi Pre-SET motif family protein 0.003 0.0097 0.0111
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0097 0.0058
Plasmodium falciparum glutathione reductase 0.0049 0.0235 1
Echinococcus granulosus intermediate filament protein 0.0169 0.1107 0.1072
Echinococcus granulosus Niemann Pick C1 protein 0.0095 0.0568 0.0531
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0097 0.0579 0.115
Loa Loa (eye worm) RNA binding protein 0.0645 0.4576 0.8694
Echinococcus multilocularis expressed conserved protein 0.0089 0.0526 0.0489
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0042 1
Schistosoma mansoni hypothetical protein 0.0142 0.0913 0.1861
Loa Loa (eye worm) MH2 domain-containing protein 0.005 0.0242 0.0461
Echinococcus granulosus TGF beta signal transducer SmadC 0.005 0.0242 0.0204
Echinococcus granulosus expressed conserved protein 0.0089 0.0526 0.0489
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0125 0.0788 1
Schistosoma mansoni smad 0.005 0.0242 0.0433
Plasmodium falciparum thioredoxin reductase 0.0049 0.0235 1
Loa Loa (eye worm) hypothetical protein 0.0142 0.0913 0.1734
Loa Loa (eye worm) hypothetical protein 0.0079 0.0447 0.085
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0091 0.0535 0.1017
Schistosoma mansoni hypothetical protein 0.0066 0.0356 0.0674
Entamoeba histolytica hypothetical protein 0.0035 0.0129 0.1641
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0097 0.0058
Brugia malayi MH2 domain containing protein 0.005 0.0242 0.0389
Brugia malayi MH2 domain containing protein 0.005 0.0242 0.0389
Plasmodium vivax glutathione reductase, putative 0.0049 0.0235 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0042 1
Echinococcus multilocularis lamin 0.0169 0.1107 0.1072
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0066 0.0356 0.0317
Echinococcus granulosus thioredoxin glutathione reductase 0.0049 0.0235 0.0196
Loa Loa (eye worm) hypothetical protein 0.0203 0.1357 0.2579
Brugia malayi Latrophilin receptor protein 2 0.0066 0.0356 0.0605
Echinococcus multilocularis Smad4 0.005 0.0242 0.0204
Loa Loa (eye worm) Smad1 0.005 0.0242 0.0461
Echinococcus multilocularis TGF beta signal transducer SmadC 0.005 0.0242 0.0204
Schistosoma mansoni hypothetical protein 0.0039 0.0162 0.0261
Echinococcus granulosus GPCR family 2 0.0066 0.0356 0.0317
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0645 0.4576 0.8694
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0783 0.5583 0.5566
Echinococcus multilocularis Niemann Pick C1 protein 0.0095 0.0568 0.0531
Brugia malayi Pre-SET motif family protein 0.0212 0.1422 0.2647
Echinococcus granulosus lamin 0.0169 0.1107 0.1072
Loa Loa (eye worm) hypothetical protein 0.0023 0.0042 0.008
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0042 1
Brugia malayi cytoplasmic intermediate filament protein 0.0091 0.0535 0.0949
Echinococcus granulosus survival motor neuron protein 1 0.0228 0.154 0.1506
Echinococcus multilocularis GPCR, family 2 0.0066 0.0356 0.0317
Echinococcus granulosus microtubule associated protein 2 0.0667 0.4733 0.4712
Schistosoma mansoni survival motor neuron protein 0.0047 0.0215 0.0374
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0082 0.047 0.0432
Echinococcus multilocularis protein patched 0.0041 0.0173 0.0134
Loa Loa (eye worm) thioredoxin reductase 0.0049 0.0235 0.0447
Loa Loa (eye worm) latrophilin receptor protein 2 0.0066 0.0356 0.0675
Brugia malayi Calcitonin receptor-like protein seb-1 0.0208 0.1393 0.2591
Loa Loa (eye worm) MH2 domain-containing protein 0.0023 0.0039 0.0075
Mycobacterium ulcerans hypothetical protein 0.0023 0.0042 1
Schistosoma mansoni hypothetical protein 0.0039 0.0162 0.0261
Loa Loa (eye worm) hypothetical protein 0.0023 0.0042 0.008
Brugia malayi MH1 domain containing protein 0.0028 0.0078 0.0075
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0113 0.0696 0.8837
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0129 0.019
Schistosoma mansoni microtubule-associated protein tau 0.0667 0.4733 1
Brugia malayi Niemann-Pick C1 protein precursor 0.0095 0.0568 0.1013
Schistosoma mansoni hypothetical protein 0.0035 0.0129 0.019
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0129 0.009
Brugia malayi RNA recognition motif domain containing protein 0.0645 0.4576 0.8685
Plasmodium vivax thioredoxin reductase, putative 0.0049 0.0235 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0356 0.0675
Brugia malayi TAR-binding protein 0.0645 0.4576 0.8685
Loa Loa (eye worm) hypothetical protein 0.0228 0.154 0.2926
Schistosoma mansoni hypothetical protein 0.0066 0.0356 0.0674
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0215 0.0336
Loa Loa (eye worm) hypothetical protein 0.0079 0.0447 0.085
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0042 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.0568 0.108
Loa Loa (eye worm) hypothetical protein 0.005 0.024 0.0455
Loa Loa (eye worm) hypothetical protein 0.0169 0.1107 0.2104
Echinococcus granulosus lamin dm0 0.0169 0.1107 0.1072
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0066 0.0356 0.0317
Echinococcus multilocularis lamin dm0 0.0169 0.1107 0.1072
Schistosoma mansoni tar DNA-binding protein 0.0645 0.4576 0.9665
Echinococcus granulosus mothers against decapentaplegic 5 0.005 0.0242 0.0204
Echinococcus granulosus smad 0.005 0.0242 0.0204
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0097 0.0123
Brugia malayi Smad1 0.005 0.0242 0.0389
Echinococcus multilocularis tar DNA binding protein 0.0645 0.4576 0.4554
Schistosoma mansoni tar DNA-binding protein 0.0645 0.4576 0.9665
Schistosoma mansoni smad1 5 8 and 0.005 0.0242 0.0433
Loa Loa (eye worm) MH2 domain-containing protein 0.0739 0.5263 1
Onchocerca volvulus 0.0242 0.1636 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0042 1
Echinococcus multilocularis survival motor neuron protein 1 0.0228 0.154 0.1506
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0097 0.0123
Toxoplasma gondii thioredoxin reductase 0.0049 0.0235 1
Echinococcus multilocularis musashi 0.0169 0.1107 0.1072
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0113 0.0696 0.8837
Brugia malayi Thioredoxin reductase 0.0049 0.0235 0.0375
Onchocerca volvulus 0.0169 0.1107 0.6689
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0049 0.0235 0.2985
Mycobacterium tuberculosis Probable dehydrogenase 0.0113 0.0696 0.8837
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0066 0.0356 0.0605
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0097 0.0058
Schistosoma mansoni cellular tumor antigen P53 0.0203 0.1357 0.2808
Schistosoma mansoni Smad4 0.005 0.0242 0.0433
Loa Loa (eye worm) hypothetical protein 0.0023 0.0039 0.0075
Brugia malayi MH1 domain containing protein 0.0028 0.0078 0.0075
Schistosoma mansoni tar DNA-binding protein 0.0645 0.4576 0.9665
Loa Loa (eye worm) MH1 domain-containing protein 0.0023 0.0039 0.0075
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0041 0.0173 0.0328
Brugia malayi glutathione reductase 0.0049 0.0235 0.0375
Onchocerca volvulus 0.0169 0.1107 0.6689
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0042 0.0005
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0097 0.0123
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0113 0.0696 0.8837
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0082 0.047 0.0432
Loa Loa (eye worm) MH1 domain-containing protein 0.005 0.0242 0.0461
Echinococcus multilocularis microtubule associated protein 2 0.0667 0.4733 0.4712
Brugia malayi latrophilin 2 splice variant baaae 0.0142 0.0913 0.1672
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0042 0.0536
Loa Loa (eye worm) hypothetical protein 0.0041 0.0173 0.0328
Schistosoma mansoni TGF-beta signal transducer Smad2 0.005 0.0242 0.0433
Loa Loa (eye worm) nuclear factor I 0.0028 0.0078 0.0149
Echinococcus multilocularis tumor protein p63 0.139 1 1
Trichomonas vaginalis set domain proteins, putative 0.0242 0.1636 1
Schistosoma mansoni hypothetical protein 0.0047 0.0215 0.0374
Entamoeba histolytica hypothetical protein 0.0035 0.0129 0.1641
Schistosoma mansoni lamin 0.0169 0.1107 0.2275
Loa Loa (eye worm) hypothetical protein 0.0028 0.0078 0.0149
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0113 0.0696 0.8771
Brugia malayi hypothetical protein 0.0228 0.154 0.2873
Loa Loa (eye worm) intermediate filament protein 0.0169 0.1107 0.2104
Brugia malayi MH2 domain containing protein 0.0739 0.5263 1
Loa Loa (eye worm) TAR-binding protein 0.0645 0.4576 0.8694
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0169 0.1107 0.2104
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0042 0.0536
Echinococcus multilocularis smad 0.005 0.0242 0.0204
Loa Loa (eye worm) hypothetical protein 0.003 0.0097 0.0185
Loa Loa (eye worm) hypothetical protein 0.0166 0.1085 0.2061
Echinococcus multilocularis mothers against decapentaplegic 5 0.005 0.0242 0.0204
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0066 0.0356 0.0317
Trypanosoma cruzi trypanothione reductase, putative 0.0049 0.0235 0.5
Brugia malayi intermediate filament protein 0.0169 0.1107 0.2045
Entamoeba histolytica hypothetical protein 0.0035 0.0129 0.1641
Schistosoma mansoni hypothetical protein 0.0039 0.0162 0.0261
Schistosoma mansoni patched 1 0.0041 0.0173 0.0284
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0208 0.1393 0.2591
Loa Loa (eye worm) transcription factor SMAD2 0.0739 0.5263 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0125 0.0788 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0129 0.009
Onchocerca volvulus 0.0047 0.0215 0.1099
Mycobacterium tuberculosis Probable reductase 0.0113 0.0696 0.8837
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0113 0.0696 0.8837
Schistosoma mansoni hypothetical protein 0.0066 0.0356 0.0674
Schistosoma mansoni lamin 0.0169 0.1107 0.2275
Mycobacterium tuberculosis Probable oxidoreductase 0.0125 0.0788 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0042 0.008
Schistosoma mansoni tar DNA-binding protein 0.0645 0.4576 0.9665
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0042 0.0005
Onchocerca volvulus 0.0023 0.0042 0.0018
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0097 0.0123
Onchocerca volvulus 0.003 0.0097 0.0362
Brugia malayi RNA binding protein 0.0645 0.4576 0.8685
Echinococcus multilocularis Niemann Pick C1 protein 0.0136 0.0866 0.083
Schistosoma mansoni smad1 5 8 and 0.005 0.0242 0.0433
Schistosoma mansoni smad1 5 8 and 0.005 0.0242 0.0433
Loa Loa (eye worm) hypothetical protein 0.0082 0.047 0.0893
Echinococcus multilocularis thioredoxin glutathione reductase 0.0049 0.0235 0.0196
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0089 0.005
Loa Loa (eye worm) hypothetical protein 0.0208 0.1393 0.2647
Brugia malayi hypothetical protein 0.0035 0.0129 0.0171

Activities

No activities found for this compound.

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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