Detailed information for compound 1450345

Basic information

Technical information
  • TDR Targets ID: 1450345
  • Name: 2-fluoro-N-[[4-thiophen-2-yl-6-(trifluorometh yl)pyrimidin-2-yl]carbamoyl]benzamide
  • MW: 410.346 | Formula: C17H10F4N4O2S
  • H donors: 2 H acceptors: 4 LogP: 3.93 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC(=O)c1ccccc1F)Nc1nc(cc(n1)C(F)(F)F)c1cccs1
  • InChi: 1S/C17H10F4N4O2S/c18-10-5-2-1-4-9(10)14(26)24-16(27)25-15-22-11(12-6-3-7-28-12)8-13(23-15)17(19,20)21/h1-8H,(H2,22,23,24,25,26,27)
  • InChiKey: OMMWAZODDRUHCT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-fluoro-N-[[4-(2-thienyl)-6-(trifluoromethyl)pyrimidin-2-yl]carbamoyl]benzamide
  • 2-fluoro-N-[oxo-[[4-(2-thienyl)-6-(trifluoromethyl)-2-pyrimidinyl]amino]methyl]benzamide
  • A3096/0131071
  • 2-fluoro-N-({[4-thien-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino}carbonyl)benzamide
  • MLS000586966
  • SMR000208896

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4E 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 multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Loa Loa (eye worm) RNA binding protein 0.0076 1 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0076 0.9713 0.5
Brugia malayi TAR-binding protein 0.0076 1 1
Brugia malayi jmjC domain containing protein 0.0071 0.8344 0.8344
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.8344 0.8344
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.9713 0.5
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0076 0.9713 0.9713
Loa Loa (eye worm) hypothetical protein 0.0076 0.9713 0.9419
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.8344 0.6641
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.005 0.1838 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 1 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 0.8344 0.8344
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.005 0.1838 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0076 0.9713 0.9713
Brugia malayi jmjC domain containing protein 0.0071 0.8344 0.8344
Schistosoma mansoni jumonji domain containing protein 0.0071 0.8344 0.8344
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0076 0.9713 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0076 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 1 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.9713 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.9713 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0076 0.9713 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.8344 0.8344
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.5069 0.5069
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.9713 0.5
Echinococcus multilocularis peptidase Clp (S14 family) 0.005 0.1838 0.1838
Echinococcus granulosus tar DNA binding protein 0.0076 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.0071 0.8344 0.8344
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.0076 1 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0076 0.9713 0.5
Echinococcus granulosus peptidase Clp S14 family 0.005 0.1838 0.1838
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.9713 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.8344 0.8344
Brugia malayi Probable ClpP-like protease 0.0076 0.9713 0.9713
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.5069 0.5069
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0076 0.9713 0.5
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0076 0.9713 0.9713
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0071 0.8344 0.8344
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.9713 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2079 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) 0.631 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.9953 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 18.3564 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 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 (functional) 29.0929 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 70.7946 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
Potency (functional) 89.1251 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.