Detailed information for compound 333759

Basic information

Technical information
  • TDR Targets ID: 333759
  • Name: 3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methy l]phenyl]propanamide
  • MW: 287.314 | Formula: C15H17N3O3
  • H donors: 2 H acceptors: 3 LogP: 0.18 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)CCc1ccc(cc1)Cn1cc(C)c(=O)[nH]c1=O
  • InChi: 1S/C15H17N3O3/c1-10-8-18(15(21)17-14(10)20)9-12-4-2-11(3-5-12)6-7-13(16)19/h2-5,8H,6-7,9H2,1H3,(H2,16,19)(H,17,20,21)
  • InChiKey: CLLRGSOMTDEQRP-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-[4-[(5-methyl-2,4-dioxo-pyrimidin-1-yl)methyl]phenyl]propanamide
  • 3-[4-[(5-methyl-2,4-dioxo-1-pyrimidinyl)methyl]phenyl]propanamide
  • 3-[4-[(2,4-diketo-5-methyl-pyrimidin-1-yl)methyl]phenyl]propionamide
  • Benzenepropanamide, 4-[(3,4-dihydro-5-methyl-2,4-dioxo-1(2H)-pyrimidinyl)methyl]-
  • AIDS-231723
  • AIDS231723

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
Mycobacterium tuberculosis Carboxylesterase LipT 0.0023 0.023 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.023 0.023
Onchocerca volvulus 0.0023 0.023 1
Brugia malayi Carboxylesterase family protein 0.0138 0.5425 0.5425
Schistosoma mansoni BC026374 protein (S09 family) 0.0023 0.023 0.0423
Schistosoma mansoni gliotactin 0.0023 0.023 0.0423
Echinococcus granulosus BC026374 protein S09 family 0.0023 0.023 0.0423
Echinococcus multilocularis acetylcholinesterase 0.0138 0.5425 1
Brugia malayi Carboxylesterase family protein 0.0023 0.023 0.023
Brugia malayi Carboxylesterase family protein 0.0023 0.023 0.023
Onchocerca volvulus 0.0023 0.023 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.023 0.023
Echinococcus multilocularis BC026374 protein (S09 family) 0.0023 0.023 0.0423
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0023 0.023 0.0423
Loa Loa (eye worm) carboxylesterase 0.0138 0.5425 0.5425
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0023 0.023 0.0423
Loa Loa (eye worm) hypothetical protein 0.0023 0.023 0.023
Onchocerca volvulus 0.0023 0.023 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0023 0.023 0.5
Brugia malayi Carboxylesterase family protein 0.0023 0.023 0.023
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0023 0.023 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.023 0.023
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0023 0.023 0.0423
Echinococcus granulosus carboxylesterase 5A 0.0138 0.5425 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0138 0.5425 1
Brugia malayi hypothetical protein 0.0023 0.023 0.023
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0239 1 1
Brugia malayi Carboxylesterase family protein 0.0023 0.023 0.023
Echinococcus multilocularis acetylcholinesterase 0.0138 0.5425 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0023 0.023 0.5
Brugia malayi Carboxylesterase family protein 0.0138 0.5425 0.5425
Echinococcus multilocularis neuroligin 0.0023 0.023 0.0423
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0023 0.023 0.0423
Schistosoma mansoni acetylcholinesterase 0.0023 0.023 0.0423
Onchocerca volvulus 0.0023 0.023 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0023 0.023 0.0423
Onchocerca volvulus 0.0023 0.023 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0138 0.5425 0.5425
Loa Loa (eye worm) hypothetical protein 0.0023 0.023 0.023
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0023 0.023 0.5
Loa Loa (eye worm) hypothetical protein 0.0138 0.5425 0.5425
Echinococcus multilocularis carboxylesterase 5A 0.0138 0.5425 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0023 0.023 0.5
Echinococcus granulosus neuroligin 0.0023 0.023 0.0423
Schistosoma mansoni neuroligin 3 (S09 family) 0.0023 0.023 0.0423
Loa Loa (eye worm) hypothetical protein 0.0138 0.5425 0.5425
Echinococcus granulosus acetylcholinesterase 0.0138 0.5425 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.023 0.023
Echinococcus granulosus para nitrobenzyl esterase 0.0023 0.023 0.0423
Echinococcus granulosus acetylcholinesterase 0.0138 0.5425 1
Loa Loa (eye worm) carboxylesterase 0.0023 0.023 0.023
Echinococcus multilocularis para nitrobenzyl esterase 0.0023 0.023 0.0423
Loa Loa (eye worm) hypothetical protein 0.0023 0.023 0.023
Loa Loa (eye worm) carboxylesterase 0.0023 0.023 0.023

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 89 uM Inhibition of Mycobacterium tuberculosis recombinant TMPK ChEMBL. 18467107
Ki (binding) = 110 uM Binding affinity towards mycobacterium tuberculosis thymidine monophosphate kinase ChEMBL. 15801836
Ki (binding) = 110 uM Inhibition of Mycobacterium tuberculosis TMPK using dTMP substrate and NADH by pyruvate kinase/lactate dehydrogenase coupling system based spectrophotometric assay ChEMBL. No reference
Ki (binding) = 110 uM Binding affinity towards mycobacterium tuberculosis thymidine monophosphate kinase ChEMBL. 15801836

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

2 literature references were collected for this gene.

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