Detailed information for compound 1236149

Basic information

Technical information
  • TDR Targets ID: 1236149
  • Name: 5-(3,4-dimethoxyphenyl)-N-[1-[(4-fluorophenyl )methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazol e-3-carboxamide
  • MW: 450.462 | Formula: C24H23FN4O4
  • H donors: 1 H acceptors: 3 LogP: 3.95 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1OC)c1onc(c1)C(=O)Nc1c(C)nn(c1C)Cc1ccc(cc1)F
  • InChi: 1S/C24H23FN4O4/c1-14-23(15(2)29(27-14)13-16-5-8-18(25)9-6-16)26-24(30)19-12-21(33-28-19)17-7-10-20(31-3)22(11-17)32-4/h5-12H,13H2,1-4H3,(H,26,30)
  • InChiKey: XJLIZNAHRZXALW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-(3,4-dimethoxyphenyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-pyrazol-4-yl]isoxazole-3-carboxamide
  • 5-(3,4-dimethoxyphenyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-pyrazolyl]-3-isoxazolecarboxamide
  • 5-(3,4-dimethoxyphenyl)-N-[1-(4-fluorobenzyl)-3,5-dimethyl-pyrazol-4-yl]isoxazole-3-carboxamide
  • 5-(3,4-dimethoxyphenyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-pyrazol-4-yl]-1,2-oxazole-3-carboxamide
  • EU-0057155
  • C226-1126
  • NCGC00105716-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references

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 pyruvate dehydrogenase 0.0251 0.5486 0.5066
Trichomonas vaginalis PIKK family atypical protein kinase 0.0061 0.0338 0.0005
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0148 0.2704 0.1328
Trichomonas vaginalis PIKK family atypical protein kinase 0.0107 0.1587 0.281
Giardia lamblia GTOR 0.0107 0.1587 0.9047
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.008 0.0851 0.1157
Loa Loa (eye worm) hypothetical protein 0.0148 0.2704 0.2658
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.0093 0.121 0.1317
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.008 0.0851 0.0651
Trichomonas vaginalis PIKK family atypical protein kinase 0.0061 0.0338 0.0005
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0107 0.1587 0.2697
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0107 0.1587 0.2697
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0107 0.1587 0.1869
Trichomonas vaginalis PIKK family atypical protein kinase 0.0081 0.0892 0.1248
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0479 0.032
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0107 0.1587 0.1869
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0112 0.1728 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0081 0.0892 0.1248
Trichomonas vaginalis PIKK family atypical protein kinase 0.0074 0.0693 0.0803
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0107 0.1587 0.2017
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.0093 0.121 0.0364
Trichomonas vaginalis PIKK family atypical protein kinase 0.0061 0.0338 0.0005
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0108 0.161 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0225 0.4789 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0081 0.0892 0.1248
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0107 0.1587 0.114
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0495 0.0356
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0225 0.4789 0.7962
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0418 1 1
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0054 0.0156 0.0266
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0107 0.1587 0.0804
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0193 0.3908 0.6072
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0225 0.4789 0.782
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0086 0.1034 0.1757
Trichomonas vaginalis PIKK family atypical protein kinase 0.0061 0.0338 0.0005
Entamoeba histolytica hypothetical protein 0.0181 0.358 0.6931
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.008 0.0851 0.1447
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0225 0.4789 1
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0266 0.5886 1
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0107 0.1587 0.114
Loa Loa (eye worm) hypothetical protein 0.0077 0.0782 0.0338
Trichomonas vaginalis PIKK family atypical protein kinase 0.0081 0.0892 0.1248
Trichomonas vaginalis PIKK family atypical protein kinase 0.0092 0.119 0.1918
Trichomonas vaginalis PIKK family atypical protein kinase 0.0107 0.1587 0.281
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0225 0.4789 1
Schistosoma mansoni pyruvate dehydrogenase 0.0266 0.5886 0.5503
Brugia malayi kinase, mitochondrial precursor 0.0266 0.5886 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0086 0.1032 0.1562
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0495 0.0356
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0266 0.5886 0.511
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0157 0.2936 0.5839
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0107 0.1587 0.2017
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0104 0.1496 0.1637
Trichomonas vaginalis PIKK family atypical protein kinase 0.0086 0.1032 0.1562
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.008 0.0851 0.1157
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0266 0.5886 0.511
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0181 0.358 0.6931
Trichomonas vaginalis PIKK family atypical protein kinase 0.0081 0.0892 0.1248
Trypanosoma brucei developmentally regulated phosphoprotein 0.0266 0.5886 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0072 0.0635 0.0671
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0479 0.032
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0148 0.2704 0.1328
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0212 0.4438 0.911
Trichomonas vaginalis PIKK family atypical protein kinase 0.0086 0.1032 0.1562
Leishmania major developmentally regulated phosphoprotein-like protein 0.0266 0.5886 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0418 1 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0225 0.4789 0.7962
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0225 0.4789 1
Loa Loa (eye worm) hypothetical protein 0.0266 0.5886 0.6495
Trichomonas vaginalis PIKK family atypical protein kinase 0.0081 0.0892 0.1248
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0107 0.1587 0.1461
Trichomonas vaginalis PIKK family atypical protein kinase 0.0081 0.0892 0.1248
Trichomonas vaginalis PIKK family atypical protein kinase 0.0107 0.1587 0.281
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0157 0.2936 0.5839
Schistosoma mansoni pyruvate dehydrogenase 0.0251 0.5486 0.5066
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0148 0.2704 0.368
Trichomonas vaginalis PIKK family atypical protein kinase 0.0086 0.1032 0.1562
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.0093 0.121 0.4436
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0266 0.5886 0.511
Loa Loa (eye worm) phosphatidylinositol 3 0.0107 0.1587 0.131
Trichomonas vaginalis PIKK family atypical protein kinase 0.0086 0.1032 0.1562
Trypanosoma cruzi target of rapamycin kinase 3 0.0086 0.1034 0.099
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.008 0.0851 0.1157
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0495 0.0356
Loa Loa (eye worm) phosphatidylinositol 3 0.0373 0.8792 1
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.0093 0.121 0.2056

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5623 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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