Detailed information for compound 1390881

Basic information

Technical information
  • TDR Targets ID: 1390881
  • Name: 3-(1,3-benzodioxol-5-yl)-1-[3-ethyl-5-hydroxy -5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1 -one
  • MW: 358.312 | Formula: C16H17F3N2O4
  • H donors: 1 H acceptors: 2 LogP: 2.65 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC1=NN(C(C1)(O)C(F)(F)F)C(=O)CCc1ccc2c(c1)OCO2
  • InChi: 1S/C16H17F3N2O4/c1-2-11-8-15(23,16(17,18)19)21(20-11)14(22)6-4-10-3-5-12-13(7-10)25-9-24-12/h3,5,7,23H,2,4,6,8-9H2,1H3
  • InChiKey: MOMQEOJTYQKCKA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • BAS 08949935
  • MLS000708738
  • SMR000289305

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
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
Echinococcus granulosus tar DNA binding protein 0.0061 1 1
Echinococcus granulosus lamin 0.0033 0.4139 0.4139
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.6351 0.6351
Entamoeba histolytica hypothetical protein 0.0043 0.6351 0.5
Echinococcus multilocularis lamin 0.0033 0.4139 0.4139
Loa Loa (eye worm) hypothetical protein 0.0032 0.4018 0.4018
Onchocerca volvulus 0.0033 0.4139 1
Schistosoma mansoni tar DNA-binding protein 0.0061 1 1
Schistosoma mansoni tar DNA-binding protein 0.0061 1 1
Schistosoma mansoni lamin 0.0033 0.4139 0.4139
Schistosoma mansoni lamin 0.0033 0.4139 0.4139
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0016 0.0714 0.0714
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 1 1
Loa Loa (eye worm) intermediate filament protein 0.0033 0.4139 0.4139
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0016 0.0714 0.0714
Entamoeba histolytica hypothetical protein 0.0043 0.6351 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.4139 0.4139
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.4139 0.4139
Loa Loa (eye worm) hypothetical protein 0.0015 0.0593 0.0593
Loa Loa (eye worm) hypothetical protein 0.0016 0.0714 0.0714
Brugia malayi RNA recognition motif domain containing protein 0.0061 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.6351 0.5
Echinococcus granulosus lamin dm0 0.0033 0.4139 0.4139
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.1065 0.1065
Loa Loa (eye worm) TAR-binding protein 0.0061 1 1
Schistosoma mansoni tar DNA-binding protein 0.0061 1 1
Brugia malayi TAR-binding protein 0.0061 1 1
Brugia malayi hypothetical protein 0.0043 0.6351 0.6351
Echinococcus multilocularis tar DNA binding protein 0.0061 1 1
Echinococcus multilocularis lamin dm0 0.0033 0.4139 0.4139
Onchocerca volvulus 0.0033 0.4139 1
Schistosoma mansoni tar DNA-binding protein 0.0061 1 1
Echinococcus multilocularis musashi 0.0033 0.4139 0.4139
Schistosoma mansoni tar DNA-binding protein 0.0061 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.6351 0.5
Schistosoma mansoni intermediate filament proteins 0.0033 0.4139 0.4139
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.1065 0.1065
Loa Loa (eye worm) hypothetical protein 0.0033 0.4139 0.4139
Loa Loa (eye worm) RNA binding protein 0.0061 1 1
Echinococcus granulosus intermediate filament protein 0.0033 0.4139 0.4139
Schistosoma mansoni hypothetical protein 0.0043 0.6351 0.6351
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.6351 0.6351
Loa Loa (eye worm) hypothetical protein 0.0015 0.0593 0.0593
Brugia malayi intermediate filament protein 0.0033 0.4139 0.4139
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.6351 0.6351

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.4147 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) 3.6626 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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
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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