Detailed information for compound 1270551

Basic information

Technical information
  • TDR Targets ID: 1270551
  • Name: 3-[(3R,4S)-5-(4-fluorophenyl)-4-methyl-2-phen yl3,4-dihydropyrazole-3-carbonyl]-1,3-oxazoli din-2-one
  • MW: 367.374 | Formula: C20H18FN3O3
  • H donors: 0 H acceptors: 2 LogP: 3.69 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)C1=NN([C@H]([C@@H]1C)C(=O)N1CCOC1=O)c1ccccc1
  • InChi: 1S/C20H18FN3O3/c1-13-17(14-7-9-15(21)10-8-14)22-24(16-5-3-2-4-6-16)18(13)19(25)23-11-12-27-20(23)26/h2-10,13,18H,11-12H2,1H3/t13-,18-/m1/s1
  • InChiKey: DZCOYZZMNDSFMD-FZKQIMNGSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[(3R,4S)-5-(4-fluorophenyl)-4-methyl-2-phenyl-3,4-dihydropyrazole-3-carbonyl]oxazolidin-2-one
  • 3-[[(3R,4S)-5-(4-fluorophenyl)-4-methyl-2-phenyl-3,4-dihydropyrazol-3-yl]-oxomethyl]-2-oxazolidinone
  • 3-[[(3R,4S)-5-(4-fluorophenyl)-4-methyl-2-phenyl-3,4-dihydropyrazol-3-yl]carbonyl]-1,3-oxazolidin-2-one
  • KUC100786N
  • NCGC00159823-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) dUTP diphosphatase 0.0228 0.268 0.8995
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0228 0.268 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0228 0.268 1
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0228 0.268 0.268
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Mycobacterium leprae PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) 0.0079 0.0881 0.5
Brugia malayi CXXC zinc finger family protein 0.0035 0.0343 0.0948
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.5896 0.5878
Mycobacterium ulcerans deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0079 0.0881 0.5
Entamoeba histolytica hypothetical protein 0.0228 0.268 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0369 0.1031
Onchocerca volvulus 0.0287 0.3392 1
Brugia malayi dUTP diphosphatase 0.0228 0.268 0.8995
Entamoeba histolytica hypothetical protein 0.0228 0.268 1
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Echinococcus granulosus dnaJ subfamily B 0.0494 0.5896 0.5878
Wolbachia endosymbiont of Brugia malayi dUTPase 0.0228 0.268 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0075 0.0829 0.0829
Entamoeba histolytica hypothetical protein 0.0149 0.1723 0.4682
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0037 0.0369 0.0369
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0012 0.007 0.0026
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0252 0.2972 1
Mycobacterium tuberculosis Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) 0.0079 0.0881 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0228 0.268 1
Echinococcus multilocularis geminin 0.0205 0.2398 0.2364
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.0228 0.268 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.0369 0.0369
Schistosoma mansoni hypothetical protein 0.0205 0.2398 0.2398
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0228 0.268 1
Echinococcus granulosus dUTP pyrophosphatase 0.0228 0.268 0.2648
Schistosoma mansoni cpg binding protein 0.0037 0.0367 0.0367
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0037 0.0369 0.0326
Schistosoma mansoni mixed-lineage leukemia protein mll 0.001 0.0044 0.0044
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.0369 0.0369
Schistosoma mansoni cpg binding protein 0.0035 0.0343 0.0343
Echinococcus granulosus cpg binding protein 0.0037 0.0367 0.0324
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0228 0.268 0.5
Brugia malayi Pre-SET motif family protein 0.0037 0.0369 0.1036
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0228 0.268 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.0369 0.0369
Schistosoma mansoni hypothetical protein 0.0205 0.2398 0.2398
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0228 0.268 1
Schistosoma mansoni hypothetical protein 0.0494 0.5896 0.5896
Mycobacterium ulcerans deoxycytidine triphosphate deaminase 0.0079 0.0881 0.5
Entamoeba histolytica hypothetical protein 0.0149 0.1723 0.4682
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0012 0.007 0.0026
Echinococcus multilocularis dUTP pyrophosphatase 0.0228 0.268 0.2648
Onchocerca volvulus 0.0037 0.0369 0.0084
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0228 0.268 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0037 0.0369 0.0326
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0343 0.0943
Echinococcus granulosus geminin 0.0205 0.2398 0.2364
Toxoplasma gondii histone lysine methyltransferase SET1 0.0067 0.0734 0.1581
Echinococcus granulosus histone lysine methyltransferase setb 0.0037 0.0369 0.0326
Trichomonas vaginalis set domain proteins, putative 0.0287 0.3392 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0344 0.0301
Echinococcus multilocularis cpg binding protein 0.0037 0.0367 0.0324
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0228 0.268 0.789
Schistosoma mansoni cpg binding protein 0.0037 0.0367 0.0367
Brugia malayi Pre-SET motif family protein 0.0252 0.2972 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0228 0.268 1
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0228 0.268 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 33.486 uM PUBCHEM_BIOASSAY: Bacterial Growth Inhibition Counterscreen using BacTiter-Glo Measured in Microorganism System Using Plate Reader - 2093-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488938] ChEMBL. No reference
Potency (functional) 0.206 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 (functional) = 14.1254 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 14.1254 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) 17.7828 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) 28.1838 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference
Potency (functional) = 31.6228 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) 31.6228 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 39.8107 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 (binding) 50.1187 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) 56.2341 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
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

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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