Detailed information for compound 950722

Basic information

Technical information
  • TDR Targets ID: 950722
  • Name: 4,5-dimethyl-2H-1,2,4-triazol-3-one
  • MW: 113.118 | Formula: C4H7N3O
  • H donors: 1 H acceptors: 1 LogP: -0.62 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1c(C)n[nH]c1=O
  • InChi: 1S/C4H7N3O/c1-3-5-6-4(8)7(3)2/h1-2H3,(H,6,8)
  • InChiKey: BVNFZLFQKJYVDJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 54770-19-3
  • 3H-1,2,4-Triazol-3-one,2,4-dihydro-4,5-dimethyl-
  • 3H-1,2,4-Triazol-3-one, 2,4-dihydro-4,5-dimethyl-

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
Schistosoma mansoni lipoxygenase 0.0045 0.0462 0.082
Trichomonas vaginalis CAMK family protein kinase 0.0235 0.5638 0.5638
Trichomonas vaginalis glutaminase, putative 0.0223 0.5313 0.5313
Echinococcus multilocularis FTZ F1 alpha 0.0036 0.0212 0.0323
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0036 0.0212 0.0244
Loa Loa (eye worm) hypothetical protein 0.0036 0.0212 0.0244
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0102 0.2019 0.3545
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0036 0.0212 0.0244
Brugia malayi steroid hormone receptor 0.0036 0.0212 0.0244
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0151 0.3348 0.5915
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0036 0.0212 0.0323
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0102 0.2019 0.3467
Onchocerca volvulus 0.0055 0.0722 0.0722
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0235 0.5638 0.6486
Onchocerca volvulus 0.0136 0.2939 0.2939
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.005 0.0584 0.089
Trypanosoma cruzi polo-like protein kinase, putative 0.0235 0.5638 1
Schistosoma mansoni aldehyde dehydrogenase 0.0151 0.3348 0.5938
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0038 0.027 0.0808
Loa Loa (eye worm) heterochromatin protein 1 0.0174 0.3955 0.455
Brugia malayi hypothetical protein 0.0269 0.6562 0.755
Loa Loa (eye worm) hypothetical protein 0.0097 0.1877 0.2159
Loa Loa (eye worm) glutaminase 2 0.0223 0.5313 0.6112
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0036 0.0212 0.0244
Schistosoma mansoni kinase 0.012 0.2485 0.4407
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.003 0.0031 0.0031
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0042 0.0359 0.0547
Trypanosoma cruzi polo-like protein kinase, putative 0.0235 0.5638 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0036 0.0212 0.0323
Trichomonas vaginalis conserved hypothetical protein 0.0097 0.1877 0.1877
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0036 0.0212 0.0244
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.003 0.0031 0.0055
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.003 0.0031 0.0031
Trichomonas vaginalis alpha-glucosidase, putative 0.003 0.0031 0.0031
Onchocerca volvulus Bile acid receptor homolog 0.0342 0.8556 0.8556
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.003 0.0031 0.0055
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0078 0.1358 0.2408
Echinococcus multilocularis neutral alpha glucosidase AB 0.003 0.0031 0.0047
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.003 0.0031 0.0036
Echinococcus granulosus FTZ F1 alpha 0.0036 0.0212 0.0323
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0036 0.0212 0.0244
Trypanosoma cruzi hypothetical protein, conserved 0.0175 0.399 0.7062
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0042 0.0359 0.0547
Echinococcus granulosus chromobox protein 1 0.0174 0.3955 0.6027
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0038 0.027 0.4632
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.005 0.0584 0.1035
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0036 0.0212 0.0244
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.009 0.1666 0.1917
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.005 0.0584 0.1035
Echinococcus granulosus chromobox protein 1 0.0174 0.3955 0.6027
Schistosoma mansoni aldehyde dehydrogenase 0.0151 0.3348 0.5938
Loa Loa (eye worm) hypothetical protein 0.0036 0.0212 0.0244
Trichomonas vaginalis conserved hypothetical protein 0.0069 0.1103 0.1103
Loa Loa (eye worm) hypothetical protein 0.0136 0.2939 0.3382
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0055 0.0722 0.0831
Trichomonas vaginalis CAMK family protein kinase 0.0235 0.5638 0.5638
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0036 0.0212 0.0323
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0097 0.1877 0.1877
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0042 0.0359 0.0413
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.005 0.0584 0.1744
Trichomonas vaginalis CAMK family protein kinase 0.0235 0.5638 0.5638
Echinococcus multilocularis ecdysone induced protein 78C 0.0036 0.0212 0.0323
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0102 0.2019 0.5682
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0133 0.2854 0.3283
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0102 0.2019 0.3076
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0042 0.0359 0.0547
Schistosoma mansoni chromobox protein 0.0174 0.3955 0.7015
Echinococcus granulosus neutral alpha glucosidase AB 0.003 0.0031 0.0047
Trichomonas vaginalis chromobox protein, putative 0.0174 0.3955 0.3955
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0038 0.027 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0235 0.5638 0.5638
Brugia malayi Nuclear hormone receptor-like 1 0.0036 0.0212 0.0244
Trichomonas vaginalis alpha-glucosidase, putative 0.003 0.0031 0.0031
Schistosoma mansoni thyroid hormone receptor 0.0036 0.0212 0.0375
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.005 0.0584 0.1035
Mycobacterium ulcerans aldehyde dehydrogenase 0.0151 0.3348 0.6103
Brugia malayi Steroid receptor seven-up type 2 0.0036 0.0212 0.0244
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.24 0.24
Mycobacterium ulcerans glutaminase 0.0223 0.5313 1
Brugia malayi nuclear receptor NHR-88 0.0036 0.0212 0.0244
Giardia lamblia Kinase, PLK 0.0235 0.5638 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 0.0359 0.0636
Trypanosoma brucei hypothetical protein, conserved 0.0175 0.399 0.7062
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.24 0.24
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0036 0.0212 0.0323
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0036 0.0212 0.0323
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0036 0.0212 0.0244
Loa Loa (eye worm) hypothetical protein 0.0269 0.6562 0.755
Schistosoma mansoni steroid hormone receptor ad4bp 0.0036 0.0212 0.0375
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0036 0.0212 0.0323
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0036 0.0212 0.0323
Brugia malayi ecdysteroid receptor 0.0342 0.8556 0.9843
Schistosoma mansoni alpha-glucosidase 0.0115 0.2349 0.4166
Schistosoma mansoni alpha-glucosidase 0.0115 0.2349 0.4166
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0036 0.0212 0.0244
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0036 0.0212 0.0375
Echinococcus multilocularis lysosomal alpha glucosidase 0.0133 0.2854 0.4349
Onchocerca volvulus Protein ultraspiracle homolog 0.0036 0.0212 0.0212
Schistosoma mansoni chromobox protein 0.0174 0.3955 0.7015
Brugia malayi Heterochromatin protein 1 0.0174 0.3955 0.455
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0036 0.0212 0.0375
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0136 0.2939 0.5214
Mycobacterium ulcerans aldehyde dehydrogenase 0.0151 0.3348 0.6103
Onchocerca volvulus 0.0028 0.000000056872 0.000000056872
Schistosoma mansoni survival motor neuron protein 0.0055 0.0722 0.1281
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0038 0.027 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0036 0.0212 0.0323
Trypanosoma cruzi hypothetical protein, conserved 0.0175 0.399 0.7062
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0235 0.5638 0.8591
Loa Loa (eye worm) hypothetical protein 0.0036 0.0212 0.0244
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0036 0.0212 0.0244
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0235 0.5638 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0235 0.5638 0.5638
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0036 0.0212 0.0375
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0036 0.0212 0.0244
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.005 0.0584 0.089
Trichomonas vaginalis CAMK family protein kinase 0.0235 0.5638 0.5638
Trichomonas vaginalis chromobox protein, putative 0.0174 0.3955 0.3955
Schistosoma mansoni nuclear hormone receptor 0.0036 0.0212 0.0375
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0036 0.0212 0.0323
Brugia malayi Glycosyl hydrolases family 31 protein 0.003 0.0031 0.0036
Schistosoma mansoni alpha glucosidase 0.003 0.0031 0.0055
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0036 0.0212 0.0244
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.003 0.0031 0.0093
Mycobacterium ulcerans aldehyde dehydrogenase 0.0151 0.3348 0.6103
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0036 0.0212 0.0323
Brugia malayi photoreceptor-specific nuclear receptor 0.0036 0.0212 0.0244
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0036 0.0212 0.0212
Trichomonas vaginalis conserved hypothetical protein 0.0069 0.1103 0.1103
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0036 0.0212 0.0375
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0036 0.0212 0.0323
Schistosoma mansoni hypothetical protein 0.0055 0.0722 0.1281
Echinococcus multilocularis Chromobox protein 3 0.0028 0.000000056872 0.000000086665
Trichomonas vaginalis alpha-glucosidase, putative 0.003 0.0031 0.0031
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.027 0.0427
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0235 0.5638 0.8591
Trichomonas vaginalis alpha-glucosidase, putative 0.003 0.0031 0.0031
Brugia malayi serine/threonine-protein kinase plk-2 0.0235 0.5638 0.6486
Loa Loa (eye worm) hypothetical protein 0.0036 0.0212 0.0244
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0102 0.2019 0.2323
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0036 0.0212 0.0244
Echinococcus granulosus L aminoadipate semialdehyde 0.0136 0.2939 0.4479
Brugia malayi Pre-SET motif family protein 0.0347 0.8692 1
Brugia malayi Pre-SET motif family protein 0.005 0.0584 0.0672
Brugia malayi chromobox protein homolog 3 0.0097 0.1877 0.2159
Schistosoma mansoni retinoic acid receptor RXR 0.0036 0.0212 0.0375
Onchocerca volvulus 0.0078 0.1358 0.1358
Loa Loa (eye worm) hypothetical protein 0.0036 0.0212 0.0244
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0347 0.8692 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0042 0.0359 0.0413
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0151 0.3348 0.5101
Leishmania major phosphopantetheinyl transferase-like protein 0.0038 0.027 0.0427
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0038 0.027 0.5
Brugia malayi nuclear hormone receptor 0.0036 0.0212 0.0244
Trichomonas vaginalis set domain proteins, putative 0.0395 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 0.0359 0.0636
Onchocerca volvulus 0.0076 0.1304 0.1304
Trypanosoma brucei polo-like protein kinase 0.0235 0.5638 1
Plasmodium vivax SET domain protein, putative 0.005 0.0584 1
Toxoplasma gondii aldehyde dehydrogenase 0.0151 0.3348 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0036 0.0212 0.0244
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0038 0.027 0.0808
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0036 0.0212 0.0244
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0036 0.0212 0.0244
Onchocerca volvulus 0.0036 0.0212 0.0212
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0136 0.2939 0.3382
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0102 0.2019 0.3467
Mycobacterium leprae conserved hypothetical protein 0.0038 0.027 0.5
Echinococcus granulosus Chromobox protein 3 0.0028 0.000000056872 0.000000086665
Loa Loa (eye worm) steroid hormone receptor 0.0036 0.0212 0.0244
Trichomonas vaginalis CAMK family protein kinase 0.0235 0.5638 0.5638
Echinococcus multilocularis survival motor neuron protein 1 0.0269 0.6562 1
Leishmania major hypothetical protein, conserved 0.0175 0.399 0.7062
Trichomonas vaginalis conserved hypothetical protein 0.0097 0.1877 0.1877
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 0.0359 0.0636
Brugia malayi SET domain containing protein 0.003 0.005 0.0057
Echinococcus multilocularis chromobox protein 1 0.0174 0.3955 0.6027
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0045 0.0462 0.0705
Trichomonas vaginalis CAMK family protein kinase 0.0235 0.5638 0.5638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0151 0.3348 0.5101
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0102 0.2019 0.3581
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0048 0.0534 0.0813
Echinococcus multilocularis thyroid hormone receptor alpha 0.0036 0.0212 0.0323
Schistosoma mansoni RAR-like nuclear receptor 0.0036 0.0212 0.0375
Loa Loa (eye worm) hypothetical protein 0.0342 0.8556 0.9843
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0036 0.0212 0.0375
Schistosoma mansoni thyroid hormone receptor 0.0036 0.0212 0.0375
Loa Loa (eye worm) glutaminase 0.0223 0.5313 0.6112
Loa Loa (eye worm) hypothetical protein 0.0076 0.1304 0.15
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0036 0.0212 0.0244
Schistosoma mansoni coup transcription factor 0.0036 0.0212 0.0375
Schistosoma mansoni glutaminase 0.0223 0.5313 0.9424
Echinococcus multilocularis L aminoadipate semialdehyde 0.0136 0.2939 0.4479
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0038 0.027 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0036 0.0212 0.0244
Trichomonas vaginalis chromobox protein, putative 0.0105 0.2078 0.2078
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0036 0.0212 0.0323
Loa Loa (eye worm) hypothetical protein 0.0036 0.0212 0.0244
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0102 0.2019 0.3076
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0045 0.0462 0.0705
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0105 0.2078 0.2078
Echinococcus granulosus histone lysine methyltransferase setb 0.005 0.0584 0.089
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0036 0.0212 0.0375
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0151 0.3348 1
Trichomonas vaginalis chromobox protein, putative 0.0105 0.2078 0.2078
Entamoeba histolytica serine/threonine protein kinase, putative 0.0235 0.5638 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0036 0.0212 0.0244
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0036 0.0212 0.0244
Loa Loa (eye worm) hypothetical protein 0.0036 0.0212 0.0244
Entamoeba histolytica hypothetical protein 0.0038 0.027 0.048
Echinococcus granulosus ecdysone induced protein 78C 0.0036 0.0212 0.0323
Trichomonas vaginalis alpha-glucosidase, putative 0.003 0.0031 0.0031
Echinococcus granulosus lysosomal alpha glucosidase 0.0133 0.2854 0.4349
Schistosoma mansoni serine/threonine protein kinase 0.0235 0.5638 1
Echinococcus granulosus survival motor neuron protein 1 0.0269 0.6562 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.003 0.0031 0.0031
Trichomonas vaginalis sucrase-isomaltase, putative 0.003 0.0031 0.0031
Echinococcus multilocularis lysosomal alpha glucosidase 0.0133 0.2854 0.4349
Echinococcus multilocularis chromobox protein 1 0.0174 0.3955 0.6027
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0036 0.0212 0.0323
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0042 0.0359 0.0547
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0036 0.0212 0.0244
Brugia malayi glutaminase DH11.1 0.0223 0.5313 0.6112
Onchocerca volvulus 0.0077 0.1324 0.1324
Brugia malayi Glycosyl hydrolases family 31 protein 0.0133 0.2854 0.3283
Loa Loa (eye worm) hypothetical protein 0.005 0.0584 0.0672

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 uM Inhibition of wild type HIV1 reverse transcriptase polymerase activity by scintillation counting assay ChEMBL. 18625554

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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