Detailed information for compound 781600

Basic information

Technical information
  • TDR Targets ID: 781600
  • Name: methyl 4-[2-[6-amino-4-oxo-1-(2-phenylethyl)p yrimidin-2-yl]sulfanylpropanoylamino]benzoate
  • MW: 452.526 | Formula: C23H24N4O4S
  • H donors: 2 H acceptors: 3 LogP: 3.04 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1)NC(=O)C(Sc1nc(=O)cc(n1CCc1ccccc1)N)C
  • InChi: 1S/C23H24N4O4S/c1-15(21(29)25-18-10-8-17(9-11-18)22(30)31-2)32-23-26-20(28)14-19(24)27(23)13-12-16-6-4-3-5-7-16/h3-11,14-15H,12-13,24H2,1-2H3,(H,25,29)
  • InChiKey: VWFMKJNHTSVPDB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[[2-[[6-amino-4-oxo-1-(2-phenylethyl)-2-pyrimidinyl]thio]-1-oxopropyl]amino]benzoic acid methyl ester
  • 4-[2-[[6-amino-4-keto-1-(2-phenylethyl)pyrimidin-2-yl]thio]propanoylamino]benzoic acid methyl ester
  • A3931/0167341
  • NCGC00103137-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Brugia malayi TAR-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
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis tar DNA binding 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
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
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni 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
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Brugia malayi RNA recognition motif domain containing 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
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Echinococcus granulosus acetylcholinesterase 0.0521 0.5809 0.5809
Loa Loa (eye worm) hypothetical protein 0.0521 0.5809 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0521 0.5809 1
Schistosoma mansoni thyroid hormone receptor 0.0164 0.1022 0.1022
Onchocerca volvulus 0.0088 0 0.5
Loa Loa (eye worm) carboxylesterase 0.0521 0.5809 1
Onchocerca volvulus 0.0088 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0521 0.5809 0.5809
Echinococcus multilocularis acetylcholinesterase 0.0521 0.5809 0.5809
Loa Loa (eye worm) hypothetical protein 0.0521 0.5809 1
Schistosoma mansoni thyroid hormone receptor 0.0164 0.1022 0.1022
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.0859 0.0859
Echinococcus multilocularis carboxylesterase 5A 0.0521 0.5809 0.5809
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0088 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0521 0.5809 0.5809
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.0859 0.0859
Trichomonas vaginalis spcc417.12 protein, putative 0.0088 0 0.5
Onchocerca volvulus 0.0088 0 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.1022 0.1022
Brugia malayi Carboxylesterase family protein 0.0521 0.5809 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0088 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0521 0.5809 0.5809
Onchocerca volvulus 0.0088 0 0.5
Echinococcus granulosus carboxylesterase 5A 0.0521 0.5809 0.5809
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0088 0 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0088 0 0.5
Schistosoma mansoni hypothetical protein 0.0152 0.0859 0.0859
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0088 0 0.5
Brugia malayi Carboxylesterase family protein 0.0521 0.5809 1
Onchocerca volvulus 0.0088 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No 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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