Detailed information for compound 1421861

Basic information

Technical information
  • TDR Targets ID: 1421861
  • Name: 1-[5-hydroxy-3-pyridin-4-yl-5-(trifluoromethy l)-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethano ne
  • MW: 379.333 | Formula: C18H16F3N3O3
  • H donors: 1 H acceptors: 3 LogP: 2.63 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CC(=O)N1N=C(CC1(O)C(F)(F)F)c1ccncc1
  • InChi: 1S/C18H16F3N3O3/c1-27-14-4-2-12(3-5-14)10-16(25)24-17(26,18(19,20)21)11-15(23-24)13-6-8-22-9-7-13/h2-9,26H,10-11H2,1H3
  • InChiKey: ZZOOMAJLKRZFMO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[5-hydroxy-3-(4-pyridyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone
  • BAS 02004361
  • MLS000708963
  • SMR000289730

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis protein patched 0.0051 0.023 0.023
Brugia malayi hypothetical protein 0.0182 0.1613 0.9767
Schistosoma mansoni sex comb on midleg homolog 0.0215 0.1959 0.1972
Echinococcus multilocularis sterol regulatory element binding protein 0.0051 0.023 0.023
Loa Loa (eye worm) mbt repeat family protein 0.0186 0.1652 1
Schistosoma mansoni patched 1 0.0051 0.023 0.0231
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0013 0.5
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0053 0.0255 0.0344
Loa Loa (eye worm) hypothetical protein 0.0119 0.0944 0.5715
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0053 0.0255 0.1542
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0326 0.1976
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0013 0.5
Echinococcus granulosus SAM and MBT domain containing protein 0.0186 0.1652 0.2228
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0186 0.1652 0.8432
Schistosoma mansoni sex comb on midleg homolog 0.0215 0.1959 0.1972
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.1481 0.1998
Loa Loa (eye worm) hypothetical protein 0.0062 0.0351 0.2122
Schistosoma mansoni hypothetical protein 0.0049 0.021 0.0212
Schistosoma mansoni hypothetical protein 0.0319 0.3052 0.3072
Loa Loa (eye worm) hypothetical protein 0.0053 0.0255 0.1542
Echinococcus granulosus expressed conserved protein 0.0112 0.0868 0.1171
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0013 0.5
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0053 0.0255 0.0255
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0733 0.7413 0.7413
Onchocerca volvulus 0.0182 0.1613 0.8235
Echinococcus multilocularis expressed conserved protein 0.0112 0.0868 0.0868
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.0944 0.5715
Leishmania major hypothetical protein, conserved 0.003 0.0013 0.5
Echinococcus granulosus sterol regulatory element binding protein 0.0051 0.023 0.031
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0013 1
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.0319 0.3052 0.4116
Schistosoma mansoni hypothetical protein 0.0049 0.021 0.0212
Echinococcus granulosus polycomb protein SCMH1 0.0215 0.1959 0.2643
Loa Loa (eye worm) hypothetical protein 0.0051 0.023 0.1391
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0733 0.7413 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.0964 0.097
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0186 0.1652 0.1663
Echinococcus granulosus histone acetyltransferase MYST2 0.0053 0.0255 0.0344
Echinococcus granulosus geminin 0.0205 0.1847 0.2491
Echinococcus multilocularis polycomb protein SCMH1 0.0215 0.1959 0.1959
Echinococcus multilocularis geminin 0.0205 0.1847 0.1847
Loa Loa (eye worm) hypothetical protein 0.0182 0.1613 0.9767
Giardia lamblia Kinesin-13 0.0029 0 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0013 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.0944 0.0944
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.0944 0.5
Schistosoma mansoni hypothetical protein 0.0049 0.021 0.0212
Schistosoma mansoni hypothetical protein 0.0205 0.1847 0.1859
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.0944 0.1274
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0051 0.023 0.1391
Loa Loa (eye worm) hypothetical protein 0.003 0.0013 0.0079
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0013 1
Loa Loa (eye worm) MBCTL1 0.0053 0.0255 0.1542
Echinococcus multilocularis histone acetyltransferase MYST2 0.0053 0.0255 0.0255
Echinococcus multilocularis SAM and MBT domain containing protein 0.0186 0.1652 0.1652
Loa Loa (eye worm) hypothetical protein 0.0186 0.1652 1
Brugia malayi hypothetical protein 0.003 0.0013 0.0079
Onchocerca volvulus 0.0215 0.1959 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0053 0.0255 0.0256
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0126 0.0762
Echinococcus multilocularis protein dispatched 1 0.0058 0.0306 0.0306
Brugia malayi mbt repeat family protein 0.0186 0.1652 1
Brugia malayi mbt repeat family protein 0.0186 0.1652 1
Giardia lamblia Giardia trophozoite antigen GTA-1 0.0029 0 0.5
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.1481 0.1481
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0326 0.1976
Echinococcus granulosus Protein patched homolog 1 0.0051 0.023 0.031
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0013 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0326 0.1976
Schistosoma mansoni hypothetical protein 0.0973 0.9935 1
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.023 1
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.0319 0.3052 0.3052
Brugia malayi CHE-14 protein 0.0051 0.023 0.1391
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0326 0.1976
Schistosoma mansoni hypothetical protein 0.0049 0.021 0.0212
Schistosoma mansoni hypothetical protein 0.0041 0.0126 0.0127
Schistosoma mansoni hypothetical protein 0.0205 0.1847 0.1859
Loa Loa (eye worm) hypothetical protein 0.0041 0.0126 0.0762

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4125 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.6169 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 (functional) 3.9811 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.609 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.581 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 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) 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

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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