Detailed information for compound 230323

Basic information

Technical information
  • TDR Targets ID: 230323
  • Name: 2-chloro-N-(3,5-dimethoxyphenyl)-4-(trifluoro methyl)pyrimidine-5-carboxamide
  • MW: 361.704 | Formula: C14H11ClF3N3O3
  • H donors: 1 H acceptors: 3 LogP: 2.86 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1)OC)NC(=O)c1cnc(nc1C(F)(F)F)Cl
  • InChi: 1S/C14H11ClF3N3O3/c1-23-8-3-7(4-9(5-8)24-2)20-12(22)10-6-19-13(15)21-11(10)14(16,17)18/h3-6H,1-2H3,(H,20,22)
  • InChiKey: DXYNQZPOUWZUED-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-chloro-N-(3,5-dimethoxyphenyl)-4-(trifluoromethyl)-5-pyrimidinecarboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor of kappa light polypeptide gene enhancer in B-cells 1 Starlite/ChEMBL References
Homo sapiens activating transcription factor 1 Starlite/ChEMBL 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
Onchocerca volvulus Neurogenic locus notch homolog 0.0072 0.2211 0.0008
Loa Loa (eye worm) hypothetical protein 0.0222 0.8313 0.8313
Echinococcus granulosus protein jagged 2 0.0072 0.2205 0.2652
Schistosoma mansoni slit 0.0072 0.2205 0.2652
Loa Loa (eye worm) hypothetical protein 0.0072 0.2205 0.2205
Onchocerca volvulus Dual oxidase homolog 0.0222 0.8313 0.7836
Loa Loa (eye worm) hypothetical protein 0.0072 0.2205 0.2205
Echinococcus multilocularis slit 2 protein 0.0072 0.2205 0.2652
Onchocerca volvulus 0.0222 0.8313 0.7836
Echinococcus granulosus nuclear factor of activated T cells 5 0.0089 0.29 0.3488
Loa Loa (eye worm) notch protein 0.0072 0.2205 0.2205
Schistosoma mansoni hypothetical protein 0.0072 0.2205 0.2652
Schistosoma mansoni hypothetical protein 0.0072 0.2205 0.2652
Loa Loa (eye worm) hypothetical protein 0.0222 0.8313 0.8313
Loa Loa (eye worm) hypothetical protein 0.0222 0.8313 0.8313
Loa Loa (eye worm) hypothetical protein 0.0072 0.2205 0.2205
Schistosoma mansoni notch 0.0072 0.2205 0.2652
Loa Loa (eye worm) hypothetical protein 0.0222 0.8313 0.8313
Loa Loa (eye worm) hypothetical protein 0.0072 0.2205 0.2205
Loa Loa (eye worm) blistered cuticle protein 3 0.0222 0.8313 0.8313
Schistosoma mansoni cell polarity protein 0.0072 0.2205 0.2652
Echinococcus multilocularis neural cadherin 0.0072 0.2205 0.2652
Onchocerca volvulus Peroxidase homolog 0.0222 0.8313 0.7836
Loa Loa (eye worm) animal heme peroxidase 0.0222 0.8313 0.8313
Echinococcus granulosus notch 0.0072 0.2205 0.2652
Loa Loa (eye worm) hypothetical protein 0.0222 0.8313 0.8313
Onchocerca volvulus Neurogenic locus notch protein homolog 0.0072 0.2205 0.00000005243
Echinococcus granulosus slit 2 protein 0.0072 0.2205 0.2652
Echinococcus multilocularis neurogenic locus notch protein 0.0072 0.2205 0.2652
Echinococcus multilocularis neurogenic locus notch protein 4 0.0072 0.2205 0.2652
Echinococcus granulosus protein jagged 1 0.0072 0.2205 0.2652
Loa Loa (eye worm) hypothetical protein 0.0072 0.2205 0.2205
Loa Loa (eye worm) hypothetical protein 0.0072 0.2205 0.2205
Loa Loa (eye worm) hypothetical protein 0.0072 0.2205 0.2205
Loa Loa (eye worm) hypothetical protein 0.0072 0.2205 0.2205
Loa Loa (eye worm) hypothetical protein 0.0072 0.2205 0.2205
Loa Loa (eye worm) hypothetical protein 0.0222 0.8313 0.8313
Schistosoma mansoni notch 0.0072 0.2205 0.2652
Loa Loa (eye worm) hypothetical protein 0.0072 0.2205 0.2205
Schistosoma mansoni hypothetical protein 0.0072 0.2205 0.2652
Loa Loa (eye worm) hypothetical protein 0.0264 1 1
Echinococcus multilocularis neurogenic locus notch protein 0.0072 0.2205 0.2652
Schistosoma mansoni laminin gamma-3 chain 0.0072 0.2205 0.2652
Echinococcus multilocularis fat cadherin tumor suppressor 0.0072 0.2205 0.2652
Echinococcus granulosus neurogenic locus notch protein 0.0072 0.2205 0.2652
Loa Loa (eye worm) hypothetical protein 0.0072 0.2205 0.2205
Schistosoma mansoni hypothetical protein 0.0072 0.2205 0.2652
Echinococcus granulosus peroxidasin 0.0222 0.8313 1
Onchocerca volvulus Chorion peroxidase homolog 0.0222 0.8313 0.7836
Echinococcus multilocularis neurogenic locus protein delta 0.0072 0.2205 0.2652
Echinococcus multilocularis protein jagged 1 0.0072 0.2205 0.2652
Onchocerca volvulus Peroxidase homolog 0.0222 0.8313 0.7836
Loa Loa (eye worm) hypothetical protein 0.0072 0.2205 0.2205
Onchocerca volvulus 0.0264 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.2205 0.2205
Echinococcus granulosus fibropellin Ia 0.0072 0.2205 0.2652
Schistosoma mansoni hypothetical protein 0.0072 0.2205 0.2652
Loa Loa (eye worm) hypothetical protein 0.0072 0.2205 0.2205
Loa Loa (eye worm) hypothetical protein 0.0072 0.2205 0.2205
Brugia malayi hypothetical protein 0.0222 0.8313 0.7836
Loa Loa (eye worm) hypothetical protein 0.0072 0.2205 0.2205
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0072 0.2205 0.2652
Brugia malayi Animal haem peroxidase family protein 0.0222 0.8313 0.7836
Echinococcus granulosus neural cadherin 0.0072 0.2205 0.2652
Schistosoma mansoni notch 0.0072 0.2205 0.2652
Schistosoma mansoni hypothetical protein 0.0072 0.2205 0.2652
Schistosoma mansoni notch 0.0072 0.2205 0.2652
Loa Loa (eye worm) animal heme peroxidase 0.0222 0.8313 0.8313
Loa Loa (eye worm) hypothetical protein 0.0222 0.8313 0.8313
Schistosoma mansoni notch 0.0072 0.2205 0.2652
Brugia malayi notch-like transmembrane receptor 0.0072 0.2205 0.00000005243
Onchocerca volvulus 0.0222 0.8313 0.7836
Echinococcus multilocularis neurogenic locus protein delta 0.0072 0.2205 0.2652
Echinococcus multilocularis protein jagged 1 0.0072 0.2205 0.2652
Loa Loa (eye worm) hypothetical protein 0.0222 0.8313 0.8313
Loa Loa (eye worm) animal heme peroxidase 0.0222 0.8313 0.8313
Schistosoma mansoni hypothetical protein 0.0072 0.2205 0.2652
Echinococcus granulosus neurogenic locus notch protein 0.0072 0.2205 0.2652
Echinococcus multilocularis fibropellin Ia 0.0072 0.2205 0.2652
Loa Loa (eye worm) Notch2 0.0072 0.2205 0.2205
Loa Loa (eye worm) hypothetical protein 0.0222 0.8313 0.8313
Brugia malayi Blistered cuticle protein 3 0.0222 0.8313 0.7836
Loa Loa (eye worm) hypothetical protein 0.0072 0.2205 0.2205
Schistosoma mansoni septate junction protein 0.0072 0.2205 0.2652
Brugia malayi Animal haem peroxidase family protein 0.0222 0.8313 0.7836
Schistosoma mansoni peroxidasin 0.0222 0.8313 1
Brugia malayi Animal haem peroxidase family protein 0.0222 0.8313 0.7836
Loa Loa (eye worm) hypothetical protein 0.0072 0.2205 0.2205
Loa Loa (eye worm) animal heme peroxidase 0.0222 0.8313 0.8313
Loa Loa (eye worm) hypothetical protein 0.0222 0.8313 0.8313
Onchocerca volvulus Peroxidasin homolog 0.0222 0.8313 0.7836
Echinococcus granulosus protein jagged 1 0.0072 0.2205 0.2652
Giardia lamblia High cysteine protein 0.0072 0.2205 0.5
Echinococcus granulosus delta-like protein 1 0.0072 0.2205 0.2652
Loa Loa (eye worm) hypothetical protein 0.0072 0.2205 0.2205
Echinococcus granulosus neurogenic locus protein delta 0.0072 0.2205 0.2652
Loa Loa (eye worm) hypothetical protein 0.0222 0.8313 0.8313
Loa Loa (eye worm) hypothetical protein 0.0222 0.8313 0.8313
Onchocerca volvulus Peroxidasin homolog 0.0222 0.8313 0.7836
Echinococcus multilocularis peroxidasin 0.0222 0.8313 1
Toxoplasma gondii EGF family domain-containing protein 0.0072 0.2205 0.5
Brugia malayi Animal haem peroxidase family protein 0.0222 0.8313 0.7836
Loa Loa (eye worm) hypothetical protein 0.0222 0.8313 0.8313
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0089 0.29 0.3488
Loa Loa (eye worm) hypothetical protein 0.0072 0.2205 0.2205
Schistosoma mansoni peroxidasin 0.0222 0.8313 1
Brugia malayi EGF-like domain containing protein 0.0072 0.2205 0.00000005243
Loa Loa (eye worm) hypothetical protein 0.0072 0.2205 0.2205
Schistosoma mansoni notch 0.0072 0.2211 0.2659
Echinococcus granulosus neurogenic locus notch protein 4 0.0072 0.2205 0.2652
Echinococcus multilocularis notch 0.0072 0.2205 0.2652
Brugia malayi Peroxidasin 0.0222 0.8313 0.7836
Echinococcus granulosus protein jagged 2 0.0072 0.2205 0.2652
Loa Loa (eye worm) hypothetical protein 0.0072 0.2205 0.2205
Loa Loa (eye worm) hypothetical protein 0.0222 0.8313 0.8313
Brugia malayi Animal haem peroxidase family protein 0.0222 0.8313 0.7836
Onchocerca volvulus 0.0222 0.8313 0.7836
Echinococcus multilocularis protein jagged 2 0.0072 0.2205 0.2652

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.2 uM In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor ChEMBL. 9484492
IC50 (binding) = 1.2 uM In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor ChEMBL. 9484492
IC50 (binding) = 1.6 uM In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1 ChEMBL. 9484492
IC50 (binding) = 1.6 uM In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1 ChEMBL. 9484492

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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