Detailed information for compound 1185454

Basic information

Technical information
  • TDR Targets ID: 1185454
  • Name: (3-oxo-1H-2-benzofuran-1-yl) 2-[[3-(trifluoro methyl)phenyl]amino]pyridine-3-carboxylate
  • MW: 414.334 | Formula: C21H13F3N2O4
  • H donors: 1 H acceptors: 3 LogP: 5.27 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cccnc1Nc1cccc(c1)C(F)(F)F)OC1OC(=O)c2c1cccc2
  • InChi: 1S/C21H13F3N2O4/c22-21(23,24)12-5-3-6-13(11-12)26-17-16(9-4-10-25-17)19(28)30-20-15-8-2-1-7-14(15)18(27)29-20/h1-11,20H,(H,25,26)
  • InChiKey: ANMLJLFWUCQGKZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3-oxo-1H-isobenzofuran-1-yl) 2-[[3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylate
  • 2-(alpha,alpha,alpha-Trifluoro-m-toluidino)nicotinic acid phthalidyl ester
  • 2-[[3-(trifluoromethyl)phenyl]amino]-3-pyridinecarboxylic acid (3-oxo-1H-isobenzofuran-1-yl) ester
  • 2-[[3-(trifluoromethyl)phenyl]amino]nicotinic acid (3-keto-1H-isobenzofuran-1-yl) ester
  • 3-Ftalidilico del acido 2-((3-(trifluormetil)fenil)amino)-3-piridincarboxilico [Spanish]
  • 3-Phthalidyl ester of 2-((3-(trifluoromethyl)phenyl)amino)-3-pyridinecarboxylic acid
  • 3-Pyridinecarboxylic acid, 2-((3-(trifluoromethyl)phenyl)amino)-, 1,3-dihydro-3-oxo-1-isobenzofuranyl ester
  • 66898-62-2
  • BA 7602-06
  • Ba-7602-06
  • BRN 0503261
  • D02701
  • Lomucin
  • MSI-1995
  • NICOTINIC ACID, 2-(alpha,alpha,alpha-TRIFLUORO-m-TOLUIDINO)-, PHTHALIDYL ESTER
  • Phthalidyl 2-(3-trifluoromethylanilino)nicotinate
  • Phthalidyl 2-(alpha,alpha,alpha-trifluoro-m-toluidino)nicotinate
  • Somalgen
  • Somalgen (TN)
  • Talniflumate
  • Talniflumate [USAN:INN]
  • Talniflumato [INN-Spanish]
  • Talniflumatum [INN-Latin]
  • Talniflumate (USAN)

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens peroxisome proliferator-activated receptor delta Starlite/ChEMBL No references
Homo sapiens androgen receptor Starlite/ChEMBL No references
Rattus norvegicus Peripheral myelin protein 22 Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens jun proto-oncogene Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus granulosus Basic leucine zipper bZIP transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Brugia malayi bZIP transcription factor family protein Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus multilocularis jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131442 All targets in OG5_131442
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein Peripheral myelin protein 22   160 aa 129 aa 25.6 %
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor delta 441 aa 369 aa 24.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni jun-related protein 0.0082 0.6723 1
Schistosoma mansoni hypothetical protein 0.0082 0.6723 1
Onchocerca volvulus 0.008 0.6243 0.5
Loa Loa (eye worm) hypothetical protein 0.0099 0.952 0.5
Schistosoma mansoni hypothetical protein 0.0062 0.328 0.4878
Brugia malayi hypothetical protein 0.008 0.6243 0.6243

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 7.94 % Inhibition of human FAAH at 1 uM ChEMBL. 19850474
Potency (functional) 3.378 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.208 uM PUBCHEM_BIOASSAY: S16 Schwann cell PMP22 intronic element firefly luciferase assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.412 uM PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.412 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: Inhibitors of USP1/UAF1: Pilot qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504878] ChEMBL. No reference
Potency (functional) 18.9959 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the AP-1 signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.8325 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the NFkB signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 33.4889 uM PubChem BioAssay: Tox21. qHTS assay for small molecule activators of the heat shock response signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 39.8107 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

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

1 literature reference was collected for this gene.

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