Detailed information for compound 1278686

Basic information

Technical information
  • TDR Targets ID: 1278686
  • Name: 5-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]- 4H-pyrazol-3-one
  • MW: 243.185 | Formula: C10H8F3N3O
  • H donors: 0 H acceptors: 2 LogP: 1.42 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1=NN(C(=O)C1)c1ccc(cn1)C(F)(F)F
  • InChi: 1S/C10H8F3N3O/c1-6-4-9(17)16(15-6)8-3-2-7(5-14-8)10(11,12)13/h2-3,5H,4H2,1H3
  • InChiKey: QFZNPPLSJURITG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-methyl-2-[5-(trifluoromethyl)-2-pyridyl]-4H-pyrazol-3-one
  • ZINC00711856
  • 5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-2,4-dihydro-3H-pyrazol-3-one
  • MLS000700711
  • SMR000226390

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens SUMO/sentrin specific peptidase family member 8 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens runt-related transcription factor 1 Starlite/ChEMBL No references
Homo sapiens apoptotic peptidase activating factor 1 Starlite/ChEMBL No references
Homo sapiens core-binding factor, beta subunit No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans one of three potential ubiquitin-like protein-specific protease genes Get druggable targets OG5_129942 All targets in OG5_129942
Candida albicans one of three potential ubiquitin-like protein-specific protease genes Get druggable targets OG5_129942 All targets in OG5_129942
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
Schistosoma mansoni family C48 unassigned peptidase (C48 family) Get druggable targets OG5_129942 All targets in OG5_129942
Brugia malayi hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase Get druggable targets OG5_129942 All targets in OG5_129942
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein Get druggable targets OG5_129942 All targets in OG5_129942
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trichomonas vaginalis Sentrin-specific protease, putative Get druggable targets OG5_129942 All targets in OG5_129942
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein Get druggable targets OG5_129942 All targets in OG5_129942
Onchocerca volvulus Get druggable targets OG5_133916 All targets in OG5_133916
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase Get druggable targets OG5_129942 All targets in OG5_129942
Schistosoma japonicum ko:K08597 sentrin-specific protease 8, putative Get druggable targets OG5_129942 All targets in OG5_129942
Trypanosoma cruzi hypothetical protein Get druggable targets OG5_129942 All targets in OG5_129942
Echinococcus granulosus sentrin specific protease 8 Get druggable targets OG5_129942 All targets in OG5_129942
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase Get druggable targets OG5_129942 All targets in OG5_129942
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis sentrin specific protease 8 Get druggable targets OG5_129942 All targets in OG5_129942
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) Ulp1 protease Get druggable targets OG5_129942 All targets in OG5_129942
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
Neospora caninum hypothetical protein Get druggable targets OG5_129942 All targets in OG5_129942
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Plasmodium falciparum sentrin-specific protease 1 SUMO/sentrin specific peptidase family member 8 212 aa 197 aa 23.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Bromodomain containing protein 0.0046 0.0201 0.0275
Onchocerca volvulus 0.0535 0.6284 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0048 0.0225 0.0345
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0079 0.0609 0.0523
Onchocerca volvulus Matrilysin homolog 0.0048 0.0225 0.0345
Echinococcus granulosus sentrin specific protease 8 0.008 0.0624 0.0539
Loa Loa (eye worm) hypothetical protein 0.0049 0.0238 0.0205
Schistosoma mansoni bromodomain containing protein 0.0076 0.0577 0.0568
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0166 0.0076
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.0523 0.0437
Brugia malayi Hemopexin family protein 0.0031 0.0009 0.0012
Schistosoma mansoni caspase-7 (C14 family) 0.0037 0.009 0.0081
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.008 0.0624 0.5
Wolbachia endosymbiont of Brugia malayi extracellular metallopeptidase 0.0301 0.3377 0.5
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.008 0.0624 0.5
Echinococcus multilocularis sentrin specific protease 8 0.008 0.0624 0.0539
Echinococcus multilocularis Protein lozenge 0.0067 0.0461 0.0374
Schistosoma mansoni hypothetical protein 0.0205 0.2173 0.2166
Loa Loa (eye worm) Ulp1 protease 0.008 0.0624 0.0739
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0166 0.0076
Brugia malayi Cell death protein 3 precursor 0.0037 0.009 0.0123
Loa Loa (eye worm) hypothetical protein 0.0085 0.0689 0.0828
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.008 0.0624 0.0615
Schistosoma mansoni lozenge 0.0067 0.0461 0.0452
Loa Loa (eye worm) matrixin family protein 0.0048 0.0225 0.0187
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0079 0.0609 0.0523
Loa Loa (eye worm) hypothetical protein 0.0535 0.6284 0.857
Loa Loa (eye worm) hypothetical protein 0.0046 0.0202 0.0155
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.008 0.0624 0.5
Schistosoma mansoni hypothetical protein 0.0037 0.009 0.0081
Brugia malayi Matrixin family protein 0.0053 0.0279 0.0382
Trypanosoma cruzi hypothetical protein 0.008 0.0624 0.5
Brugia malayi Bromodomain containing protein 0.0091 0.0753 0.1029
Echinococcus multilocularis geminin 0.0205 0.2173 0.2102
Trichomonas vaginalis Sentrin-specific protease, putative 0.008 0.0624 0.5
Loa Loa (eye worm) runx1 0.0067 0.0461 0.0513
Brugia malayi Angiotensin-converting enzyme family protein 0.0618 0.7318 1
Brugia malayi hypothetical protein 0.0037 0.009 0.0123
Onchocerca volvulus Cell death protein 3 homolog 0.0037 0.009 0.0129
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.0523 0.0437
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.2173 0.2166
Echinococcus granulosus geminin 0.0205 0.2173 0.2102
Loa Loa (eye worm) matrixin family protein 0.0053 0.0279 0.0262
Echinococcus granulosus apoptotic protease activating factor 1 0.0037 0.009 0.0000092442
Onchocerca volvulus 0.0037 0.009 0.0129
Echinococcus multilocularis apoptotic protease activating factor 1 0.0037 0.009 0.0000092442
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Loa Loa (eye worm) hypothetical protein 0.0535 0.6284 0.857
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.008 0.0624 0.0852
Loa Loa (eye worm) hypothetical protein 0.0052 0.0267 0.0244
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0618 0.7318 1
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.008 0.0624 0.5
Brugia malayi hypothetical protein 0.0535 0.6284 0.8588

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 10.1 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 15.6 uM PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) = 17.7 uM PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945] ChEMBL. No reference
IC50 (functional) > 100 uM PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945] ChEMBL. No reference
Potency (binding) = 2.5119 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) 8.9125 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 19.9526 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] ChEMBL. No reference
Potency (functional) = 22.3872 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) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 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
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 100 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
Homo sapiens 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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