Detailed information for compound 1408708

Basic information

Technical information
  • TDR Targets ID: 1408708
  • Name: ZINC01127504
  • MW: 390.258 | Formula: C15H12BrN5OS
  • H donors: 1 H acceptors: 4 LogP: 3.37 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cn1)Br)CSc1ncn(n1)c1ccccc1
  • InChi: 1S/C15H12BrN5OS/c16-11-6-7-13(17-8-11)19-14(22)9-23-15-18-10-21(20-15)12-4-2-1-3-5-12/h1-8,10H,9H2,(H,17,19,22)
  • InChiKey: QQRNAUQJVACKAB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • MLS000088118
  • N-(5-bromo-2-pyridinyl)-2-[(1-phenyl-1H-1,2,4-triazol-3-yl)thio]acetamide
  • SMR000072341
  • STK075411

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens calcium channel, voltage-dependent, T type, alpha 1H subunit Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens arachidonate 15-lipoxygenase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_129328 All targets in OG5_129328
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
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
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog Get druggable targets OG5_129328 All targets in OG5_129328
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129328 All targets in OG5_129328
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 15-lipoxygenase 662 aa 590 aa 23.9 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
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
Schistosoma mansoni lipoxygenase 0.0067 0.0522 0.0522
Giardia lamblia Pyruvate kinase 0.0319 0.4833 0.1633
Echinococcus multilocularis pyruvate kinase 0.0319 0.4833 0.4833
Loa Loa (eye worm) hypothetical protein 0.0214 0.3038 0.3038
Trichomonas vaginalis pyruvate, phosphate dikinase, chloroplast, putative 0.026 0.3825 0.1256
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.3671 0.3671
Toxoplasma gondii pyruvate kinase PyKII 0.0319 0.4833 0.4833
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0327 0.0327
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0327 0.0327
Echinococcus multilocularis pyruvate kinase 0.0319 0.4833 0.4833
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0327 0.0327
Trichomonas vaginalis pyruvate, phosphate dikinase, chloroplast, putative 0.026 0.3825 0.1256
Brugia malayi Pre-SET motif family protein 0.0251 0.3671 0.3671
Echinococcus multilocularis pyruvate kinase 0.0491 0.7764 0.7764
Loa Loa (eye worm) pyruvate kinase 0.0131 0.1622 0.1622
Trichomonas vaginalis pyruvate, phosphate dikinase, chloroplast, putative 0.026 0.3825 0.1256
Echinococcus granulosus pyruvate kinase 0.0319 0.4833 0.4833
Trichomonas vaginalis pyruvate, phosphate dikinase, chloroplast, putative 0.026 0.3825 0.1256
Trichomonas vaginalis set domain proteins, putative 0.0286 0.4263 0.1877
Entamoeba histolytica pyruvate kinase, putative 0.0434 0.6788 1
Brugia malayi pyruvate kinase, muscle isozyme 0.0131 0.1622 0.1622
Loa Loa (eye worm) pyruvate kinase-PB 0.0434 0.6788 0.6788
Trichomonas vaginalis pyruvate, phosphate dikinase, chloroplast, putative 0.026 0.3825 0.1256
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0327 0.0327
Loa Loa (eye worm) hypothetical protein 0.0434 0.6788 0.6788
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0067 0.0522 0.0522
Onchocerca volvulus 0.0286 0.4263 0.4263
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0327 0.0327
Echinococcus granulosus pyruvate kinase 0.0319 0.4833 0.4833
Trichomonas vaginalis pyruvate, phosphate dikinase, chloroplast, putative 0.026 0.3825 0.1256
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0327 0.0327
Wolbachia endosymbiont of Brugia malayi pyruvate phosphate dikinase 0.026 0.3825 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0327 0.0327
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0214 0.3038 0.3038
Echinococcus multilocularis pyruvate kinase 0.0319 0.4833 0.4833
Plasmodium vivax pyruvate kinase 2, putative 0.0319 0.4833 0.4833
Treponema pallidum pyruvate phosphate dikinase 0.026 0.3825 0.5
Echinococcus granulosus pyruvate kinase 0.0319 0.4833 0.4833
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0327 0.0327
Trichomonas vaginalis pyruvate, phosphate dikinase, chloroplast, putative 0.026 0.3825 0.1256
Trichomonas vaginalis phosphoenolpyruvate-protein phosphotransferase, putative 0.026 0.3825 0.1256
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0327 0.0327
Trichomonas vaginalis phosphoenolpyruvate-protein phosphotransferase, putative 0.026 0.3825 0.1256
Trichomonas vaginalis phosphoenolpyruvate-protein phosphotransferase, putative 0.026 0.3825 0.1256
Schistosoma mansoni pyruvate kinase 0.0319 0.4833 0.4833
Brugia malayi Pyruvate kinase, alpha/beta domain containing protein 0.0188 0.2597 0.2597
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0067 0.0522 0.0522
Brugia malayi pyruvate kinase 0.0131 0.1622 0.1622

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 5.67 uM PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628] ChEMBL. No reference
Potency (functional) 3.1623 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) 4.4668 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] 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) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Saccharomyces cerevisiae ChEMBL23
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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