Detailed information for compound 1397170

Basic information

Technical information
  • TDR Targets ID: 1397170
  • Name: (3-amino-1,2,4-triazol-4-yl)-(3-methylphenyl) methanone
  • MW: 202.213 | Formula: C10H10N4O
  • H donors: 1 H acceptors: 3 LogP: 1.53 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)C(=O)n1cnnc1N
  • InChi: 1S/C10H10N4O/c1-7-3-2-4-8(5-7)9(15)14-6-12-13-10(14)11/h2-6H,1H3,(H2,11,13)
  • InChiKey: GPQLYNCGPNLCSU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ZINC00471829
  • STK228881
  • 4-(3-methylbenzoyl)-4H-1,2,4-triazol-3-amine
  • MLS000662365
  • SMR000292886

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens coagulation factor XII (Hageman factor) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0849 1
Trypanosoma brucei aspartyl aminopeptidase, putative 0.0087 0.0532 0.6113
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0044 0.0035 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0169 0.0134
Loa Loa (eye worm) aspartyl aminopeptidase 0.0087 0.0532 0.0499
Plasmodium vivax M18 aspartyl aminopeptidase, putative 0.0087 0.0532 0.5
Echinococcus multilocularis aspartyl aminopeptidase 0.0087 0.0532 0.0499
Loa Loa (eye worm) hypothetical protein 0.0087 0.0532 0.0499
Brugia malayi follicle stimulating hormone receptor 0.028 0.2762 0.2737
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0849 1
Mycobacterium tuberculosis Probable aminopeptidase PepC 0.0087 0.0532 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0849 1
Schistosoma mansoni sodium-bile acid cotransporter related 0.0367 0.3776 0.3768
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.0035 0.0411
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.1804 0.1775
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.0849 0.0816
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.0849 0.0816
Schistosoma mansoni alpha-glucosidase 0.0169 0.1487 0.1477
Schistosoma mansoni kinase 0.0058 0.02 0.0189
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0035 0.0411
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.0183 0.2156
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.0035 0.0411
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0169 0.0134
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.916 0.9159
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.0087 0.0532 0.6273
Plasmodium falciparum M18 aspartyl aminopeptidase 0.0087 0.0532 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0169 0.0134
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0035 0.0411
Trichomonas vaginalis maltase-glucoamylase, putative 0.0044 0.0035 0.0411
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0169 0.0134
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.0849 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0169 0.0157
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0849 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.0532 0.0499
Schistosoma mansoni alpha-glucosidase 0.0169 0.1487 0.1477
Mycobacterium leprae PROBABLE AMINOPEPTIDASE PEPC 0.0087 0.0532 0.5
Schistosoma mansoni alpha glucosidase 0.0044 0.0035 0.0023
Schistosoma mansoni sodium-bile acid cotransporter 0.0539 0.5755 0.575
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0169 0.0157
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.1804 0.1775
Echinococcus granulosus aspartyl aminopeptidase 0.0087 0.0532 0.0499
Echinococcus granulosus microtubule associated protein 2 0.0833 0.916 0.9157
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.0849 0.0816
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0035 0.0411
Trichomonas vaginalis sucrase-isomaltase, putative 0.0044 0.0035 0.0411
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.916 0.9157
Trypanosoma cruzi aspartyl aminopeptidase, putative 0.0087 0.0532 0.6113
Brugia malayi Aspartyl aminopeptidase 0.0087 0.0532 0.0499
Trypanosoma cruzi metallo-peptidase, Clan MH, Family M20 0.0087 0.0532 0.6113
Entamoeba histolytica aminopeptidase, putative 0.0087 0.0532 0.6113
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0169 0.0134
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.0087 0.0532 0.6273
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0849 1
Schistosoma mansoni aspartyl aminopeptidase (M18 family) 0.0087 0.0532 0.0521
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0035 0.0411
Entamoeba histolytica aspartyl aminopeptidase, putative 0.0087 0.0532 0.6113
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.2762 0.2737
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0169 0.0134
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.0087 0.0532 0.6273
Giardia lamblia Kinase, PLK 0.0114 0.0849 0.5
Schistosoma mansoni aspartyl aminopeptidase (M18 family) 0.0087 0.0532 0.0521
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.0849 0.0816
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.0849 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.0849 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.0849 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0035 0.0411
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0849 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.1804 0.1775
Trypanosoma brucei aspartyl aminopeptidase, putative 0.0087 0.0532 0.6113
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0169 0.0157
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.1804 0.1775
Trypanosoma brucei polo-like protein kinase 0.0114 0.0849 1
Leishmania major aspartyl aminopeptidase, putative,metallo-peptidase, Clan MH, Family M20 0.0087 0.0532 0.6113
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.0849 0.0003
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.1804 0.1775
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.0849 0.0838
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0849 1
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.0183 0.2156

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 0.500436667 uM PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800] ChEMBL. No reference
Potency (functional) 2.3323 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) 10 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) = 19.9526 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 22.3872 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] 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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