Detailed information for compound 1249546

Basic information

Technical information
  • TDR Targets ID: 1249546
  • Name: N-butan-2-yl-2-[4-(4-fluorophenyl)-6-(trifluo romethyl)pyrimidin-2-yl]sulfanylacetamide
  • MW: 387.395 | Formula: C17H17F4N3OS
  • H donors: 1 H acceptors: 3 LogP: 4.4 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(NC(=O)CSc1nc(cc(n1)C(F)(F)F)c1ccc(cc1)F)C
  • InChi: 1S/C17H17F4N3OS/c1-3-10(2)22-15(25)9-26-16-23-13(8-14(24-16)17(19,20)21)11-4-6-12(18)7-5-11/h4-8,10H,3,9H2,1-2H3,(H,22,25)
  • InChiKey: NUIMIDYIHUSTSV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-sec-butyl-acetamide
  • 2-[[4-(4-fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]-N-sec-butylacetamide
  • 2-[[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]thio]-N-sec-butyl-acetamide
  • N-butan-2-yl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-ethanamide
  • AN-329/42286072
  • NCGC00101595-01
  • ST5268638
  • BAS 02987761

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
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
Schistosoma mansoni tar DNA-binding protein 0.0124 0.2615 0.3149
Schistosoma mansoni tar DNA-binding protein 0.0124 0.2615 0.3149
Schistosoma mansoni hypothetical protein 0.0031 0.021 0.0089
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.021 0.0097
Schistosoma mansoni hypothetical protein 0.0031 0.021 0.0089
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.014 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.021 0.0071
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0571 0.0794
Echinococcus multilocularis geminin 0.0331 0.7999 0.7971
Loa Loa (eye worm) hypothetical protein 0.0099 0.1959 0.254
Trichomonas vaginalis importin beta-1, putative 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 0.1149 0.1409
Loa Loa (eye worm) RNA binding protein 0.0124 0.2615 0.3456
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.021 0.0071
Loa Loa (eye worm) hypothetical protein 0.006 0.0951 0.1133
Plasmodium vivax importin-beta 2, putative 0.0028 0.014 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0571 0.0549
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.1149 0.1858
Echinococcus multilocularis tar DNA binding protein 0.0124 0.2615 0.251
Schistosoma mansoni hypothetical protein 0.0031 0.021 0.0089
Loa Loa (eye worm) TAR-binding protein 0.0124 0.2615 0.3456
Echinococcus granulosus geminin 0.0331 0.7999 0.7971
Echinococcus granulosus snurportin 1 0.0304 0.7301 0.7262
Brugia malayi MH2 domain containing protein 0.0238 0.5572 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.021 0.0097
Leishmania major importin beta-1 subunit, putative 0.0023 0 0.5
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0571 0.0549
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0124 0.2615 0.3456
Schistosoma mansoni hypothetical protein 0.0067 0.1149 0.1284
Onchocerca volvulus 0.006 0.0951 0.5
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0238 0.5572 0.7586
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0 0.5
Echinococcus multilocularis GPCR, family 2 0.0031 0.021 0.0071
Entamoeba histolytica hypothetical protein 0.0023 0 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.021 0.0128
Loa Loa (eye worm) MH2 domain-containing protein 0.0238 0.5572 0.7586
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0571 0.0437
Schistosoma mansoni tar DNA-binding protein 0.0124 0.2615 0.3149
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0951 0.1032
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 0.1959 0.3349
Brugia malayi RNA recognition motif domain containing protein 0.0124 0.2615 0.4556
Echinococcus granulosus GPCR family 2 0.0031 0.021 0.0071
Schistosoma mansoni tar DNA-binding protein 0.0124 0.2615 0.3149
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.021 0.0071
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 0.1959 0.254
Brugia malayi TAR-binding protein 0.0124 0.2615 0.4556
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.014 0.5
Brugia malayi RNA, U transporter 1 0.0081 0.1504 0.2512
Schistosoma mansoni hypothetical protein 0.0331 0.7999 1
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.014 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0099 0.1959 0.3349
Brugia malayi RNA binding protein 0.0124 0.2615 0.4556
Schistosoma mansoni hypothetical protein 0.0031 0.021 0.0089
Echinococcus multilocularis snurportin 1 0.0304 0.7301 0.7262
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0571 0.0437
Schistosoma mansoni hypothetical protein 0.0331 0.7999 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.021 0.0071
Schistosoma mansoni hypothetical protein 0.0304 0.7301 0.9111
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Brugia malayi Latrophilin receptor protein 2 0.0031 0.021 0.0128
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0571 0.0549
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0571 0.0437
Schistosoma mansoni tar DNA-binding protein 0.0124 0.2615 0.3149
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0304 0.7301 1
Echinococcus granulosus tar DNA binding protein 0.0124 0.2615 0.251
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0571 0.0437
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0571 0.0602
Plasmodium falciparum importin beta, putative 0.0028 0.014 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.5012 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (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) 100 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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