Detailed information for compound 1539622

Basic information

Technical information
  • TDR Targets ID: 1539622
  • Name: methyl 4-[[5-chloro-2-[(2-fluorophenyl)methyl sulfanyl]pyrimidine-4-carbonyl]amino]benzoate
  • MW: 431.868 | Formula: C20H15ClFN3O3S
  • H donors: 1 H acceptors: 4 LogP: 4.29 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1)NC(=O)c1nc(ncc1Cl)SCc1ccccc1F
  • InChi: 1S/C20H15ClFN3O3S/c1-28-19(27)12-6-8-14(9-7-12)24-18(26)17-15(21)10-23-20(25-17)29-11-13-4-2-3-5-16(13)22/h2-10H,11H2,1H3,(H,24,26)
  • InChiKey: XKCUBMPHRUKEFG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[[5-chloro-2-[(2-fluorophenyl)methylthio]-4-pyrimidinyl]-oxomethyl]amino]benzoic acid methyl ester
  • 4-[[5-chloro-2-[(2-fluorobenzyl)thio]pyrimidine-4-carbonyl]amino]benzoic acid methyl ester
  • methyl 4-[[5-chloro-2-[(2-fluorophenyl)methylsulfanyl]pyrimidin-4-yl]carbonylamino]benzoate
  • STOCK6S-17696

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus granulosus tyrosine protein kinase Src64B 0.0007 0.0017 0.0041
Plasmodium falciparum ornithine aminotransferase 0.0043 0.0758 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0816 0.2015
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0017 0.0041
Brugia malayi vab-3 gene. 0.001 0.0076 0.0076
Echinococcus multilocularis paired box protein pax 6 0.001 0.0076 0.0187
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0206 0.405 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0043 0.0758 0.5
Schistosoma mansoni tyrosine kinase 0.0007 0.0017 0.0042
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0007 0.0017 0.0041
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0816 0.0816
Brugia malayi SRC-1 0.0007 0.0017 0.0017
Echinococcus multilocularis c src tyrosine kinase 0.0007 0.0017 0.0041
Schistosoma mansoni tyrosine kinase 0.0203 0.399 1
Brugia malayi 'Paired box' domain containing protein 0.001 0.0076 0.0076
Schistosoma mansoni tyrosine kinase 0.0007 0.0017 0.0042
Echinococcus multilocularis paired box protein pax 1 0.001 0.0076 0.0187
Echinococcus granulosus tyrosine protein kinase ABL1 0.0206 0.405 1
Echinococcus granulosus Aminotransferase class III 0.0043 0.0758 0.1873
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0007 0.0017 0.0041
Echinococcus multilocularis Aminotransferase class III 0.0043 0.0758 0.1873
Echinococcus granulosus tyrosine protein kinase Lyn 0.0007 0.0017 0.0041
Loa Loa (eye worm) vab-3 0.001 0.0076 0.0076
Loa Loa (eye worm) SRC-1 0.0007 0.0017 0.0017
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0017 0.0041
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0816 0.2015
Schistosoma mansoni tyrosine kinase 0.0007 0.0017 0.0042
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0007 0.0017 0.0041
Echinococcus multilocularis ornithine aminotransferase 0.0043 0.0758 0.1873
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0113 0.0279
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0816 0.0816
Echinococcus granulosus tyrosine protein kinase Src42A 0.0007 0.0017 0.0041
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0007 0.0017 0.0041
Brugia malayi hypothetical protein 0.0025 0.0397 0.0397
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0304 0.6047 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0076 0.0076
Schistosoma mansoni paired box protein pax-1-related 0.001 0.0076 0.019
Echinococcus granulosus c src tyrosine kinase 0.0007 0.0017 0.0041
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0043 0.0758 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.1463 0.1463
Echinococcus granulosus paired box protein pax 6 0.001 0.0076 0.0187
Echinococcus multilocularis paired box protein pax 6 0.001 0.0076 0.0187
Loa Loa (eye worm) pax transcription factor protein 2 0.0499 1 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0007 0.0017 0.0041
Loa Loa (eye worm) hypothetical protein 0.001 0.0076 0.0076
Loa Loa (eye worm) paired box protein 0.001 0.0076 0.0076
Schistosoma mansoni hypothetical protein 0.0011 0.0113 0.0283
Schistosoma mansoni paired box protein pax-6 0.001 0.0076 0.019
Loa Loa (eye worm) hypothetical protein 0.001 0.0076 0.0076
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0043 0.0758 0.1901
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0816 0.2045
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0304 0.6047 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0076 0.0076
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0304 0.6047 1
Brugia malayi paired box pox-meso protein 0.001 0.0076 0.0076
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0007 0.0017 0.0041
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0304 0.6047 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0816 0.2015
Echinococcus multilocularis tyrosine protein kinase Abl 0.0084 0.1581 0.3904
Schistosoma mansoni tyrosine kinase 0.0007 0.0017 0.0042
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0113 0.0279
Echinococcus granulosus paired box protein pax 1 0.001 0.0076 0.0187
Echinococcus multilocularis paired box protein pax 6 0.001 0.0076 0.0187
Echinococcus multilocularis ornithine aminotransferase 0.0043 0.0758 0.1873
Schistosoma mansoni paired box protein pax-6 0.001 0.0076 0.019
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0816 0.2045
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0043 0.0758 0.0758
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0017 0.0041
Brugia malayi Gooseberry protein 0.001 0.0076 0.0076
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0017 0.0041
Schistosoma mansoni paired box protein pax-6 0.001 0.0076 0.019
Onchocerca volvulus 0.0499 1 1
Echinococcus granulosus paired box protein pax 6 0.001 0.0076 0.0187
Brugia malayi 'Paired box' domain containing protein 0.001 0.0076 0.0076
Loa Loa (eye worm) hypothetical protein 0.0025 0.0397 0.0397
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0397 0.5
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0007 0.0017 0.0041
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0007 0.0017 0.0041
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0007 0.0017 0.0041
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0007 0.0017 0.0042
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0017 0.0041
Loa Loa (eye worm) TK/ABL protein kinase 0.0206 0.405 0.405
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0816 0.2045
Brugia malayi Tyrosine-protein kinase abl-1 0.0125 0.2409 0.2409
Brugia malayi 'Paired box' domain containing protein 0.001 0.0076 0.0076
Echinococcus granulosus ornithine aminotransferase 0.0043 0.0758 0.1873
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0007 0.0017 0.0041
Mycobacterium ulcerans hypothetical protein 0.0304 0.6047 1
Plasmodium vivax ornithine aminotransferase, putative 0.0043 0.0758 1
Brugia malayi paired box protein 0.001 0.0076 0.0076
Brugia malayi Tyrosine-protein kinase abl-1 0.0084 0.1581 0.1581
Mycobacterium tuberculosis Probable aminotransferase 0.0304 0.6047 1
Brugia malayi hypothetical protein 0.0016 0.0214 0.0214
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0043 0.0758 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0397 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0816 0.2015
Leishmania major hypothetical protein, conserved 0.0025 0.0397 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0017 0.0041
Echinococcus granulosus paired box gene 3/7 (eyeless, eyegone, twin of eyeless) 0.001 0.0076 0.0187
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0397 0.5

Activities

Activity type Activity value Assay description Source 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

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

No literature references available for this target.

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