Detailed information for compound 784351

Basic information

Technical information
  • TDR Targets ID: 784351
  • Name: 2-[(5-ethoxycarbonyl-4-methyl-6-phenyl-3,6-di hydropyrimidin-2-yl)sulfanyl]acetic acid
  • MW: 334.39 | Formula: C16H18N2O4S
  • H donors: 2 H acceptors: 3 LogP: 2.17 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1=C(C)N=C(NC1c1ccccc1)SCC(=O)O
  • InChi: 1S/C16H18N2O4S/c1-3-22-15(21)13-10(2)17-16(23-9-12(19)20)18-14(13)11-7-5-4-6-8-11/h4-8,14H,3,9H2,1-2H3,(H,17,18)(H,19,20)
  • InChiKey: PIXSYPRIZYBGET-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(5-ethoxycarbonyl-4-methyl-6-phenyl-3,6-dihydropyrimidin-2-yl)thio]acetic acid
  • 2-[(5-carbethoxy-4-methyl-6-phenyl-3,6-dihydropyrimidin-2-yl)thio]acetic acid
  • 2-[(5-ethoxycarbonyl-4-methyl-6-phenyl-3,6-dihydropyrimidin-2-yl)sulfanyl]ethanoic acid
  • A2064/0086815
  • MLS000078867
  • SMR000035141
  • STK054393
  • TimTec1_005903

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax phenylalanine--tRNA ligase, putative 0.0137 0.0623 0.2773
Schistosoma mansoni phenylalanyl-tRNA synthetase mitochondrial 0.0187 0.0892 0.4198
Schistosoma mansoni myelin transcription factor 1 myt1 0.0059 0.021 0.0948
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0017 0.0081
Schistosoma mansoni 6-phosphofructokinase 0.0118 0.0522 0.2433
Trichomonas vaginalis phosphofructokinase, putative 0.0118 0.0522 0.2226
Echinococcus granulosus histone acetyltransferase MYST2 0.0059 0.021 0.0781
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0203 0.0976 0.3787
Trypanosoma brucei phenylalanyl-tRNA synthetase alpha chain, putative 0.0417 0.211 1
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0118 0.0522 0.2226
Entamoeba histolytica phenylalanyl-tRNA synthetase alpha subunit, putative 0.0417 0.211 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0282 0.1394 0.6608
Loa Loa (eye worm) mbt repeat family protein 0.0052 0.0172 0.0816
Echinococcus granulosus muscleblind protein 0.018 0.0855 0.3311
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0032 0.0067 0.0071
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0161 0.0763
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0161 0.0588
Trichomonas vaginalis phenylalanyl-tRNA synthetase alpha chain, putative 0.0137 0.0623 0.2721
Echinococcus granulosus SAM and MBT domain containing protein 0.0052 0.0172 0.0633
Schistosoma mansoni hypothetical protein 0.0022 0.0017 0.0029
Echinococcus granulosus phenylalanyl tRNA synthetase alpha chain B 0.0417 0.211 0.8237
Plasmodium vivax phenylalanine--tRNA ligase alpha subunit, putative 0.0417 0.211 1
Treponema pallidum phenylalanyl-tRNA synthetase subunit alpha 0.0417 0.211 1
Entamoeba histolytica phosphofructokinase, putative 0.0118 0.0522 0.2226
Brugia malayi mbt repeat family protein 0.0052 0.0172 0.0631
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0039 0.0105 0.0368
Brugia malayi Bromodomain containing protein 0.0081 0.0329 0.1388
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0161 0.0588
Mycobacterium tuberculosis Probable phenylalanyl-tRNA synthetase, alpha chain PheS 0.1906 1 1
Echinococcus multilocularis SAM and MBT domain containing protein 0.0052 0.0172 0.0633
Toxoplasma gondii Ferredoxin-fold anticodon binding domain-containing protein 0.0187 0.0892 0.4081
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0052 0.0172 0.0768
Plasmodium vivax 6-phosphofructokinase, putative 0.0032 0.0067 0.0071
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0203 0.0976 0.3787
Trichomonas vaginalis phenylalanyl-tRNA synthetase alpha chain, putative 0.0417 0.211 1
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0059 0.021 0.0781
Plasmodium falciparum phenylalanine--tRNA ligase 0.0187 0.0892 0.4081
Loa Loa (eye worm) 6-phosphofructokinase 0.0118 0.0522 0.2473
Echinococcus multilocularis 6 phosphofructokinase 0.0118 0.0522 0.2004
Mycobacterium ulcerans phenylalanyl-tRNA synthetase subunit alpha 0.1906 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0137 0.0627 0.2972
Loa Loa (eye worm) hypothetical protein 0.0046 0.0143 0.0679
Echinococcus multilocularis muscleblind protein 0.018 0.0855 0.3311
Echinococcus granulosus phenylalanyl tRNA synthetase 0.0187 0.0892 0.3458
Schistosoma mansoni phenylalanyl-tRNA synthetase subunit alpha 0.0417 0.211 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0161 0.0714
Toxoplasma gondii phenylalanyl-tRNA synthetase alpha chain A, putative 0.0417 0.211 1
Echinococcus multilocularis phenylalanyl tRNA synthetase alpha chain B 0.0417 0.211 0.8237
Schistosoma mansoni sex comb on midleg homolog 0.0052 0.0172 0.0768
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0032 0.0067 0.0071
Echinococcus granulosus 6 phosphofructokinase 0.0118 0.0522 0.2004
Loa Loa (eye worm) hypothetical protein 0.0044 0.0132 0.0627
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0161 0.0588
Schistosoma mansoni phenylalanyl-tRNA synthetase subunit alpha 0.0137 0.0623 0.2916
Loa Loa (eye worm) phenylalanyl-tRNA synthetase 0.0187 0.0892 0.4229
Onchocerca volvulus 0.0052 0.0172 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0065 0.0241 0.0902
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0028 0.0081
Brugia malayi phenylalanyl-tRNA synthetase, mitochondrial precursor, putative 0.0187 0.0892 0.4113
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0059 0.021 0.0814
Brugia malayi Muscleblind-like protein 0.018 0.0855 0.3931
Trichomonas vaginalis phosphofructokinase, putative 0.0118 0.0522 0.2226
Brugia malayi hypothetical protein 0.0029 0.0053 0.0053
Brugia malayi Bromodomain containing protein 0.0041 0.0118 0.0371
Loa Loa (eye worm) 6-phosphofructokinase 0.0118 0.0522 0.2473
Brugia malayi 6-phosphofructokinase 0.0118 0.0522 0.2322
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0065 0.0241 0.0902
Loa Loa (eye worm) hypothetical protein 0.0076 0.0304 0.1441
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0161 0.0714
Plasmodium falciparum phenylalanine--tRNA ligase alpha subunit 0.0417 0.211 1
Trichomonas vaginalis phosphofructokinase, putative 0.0118 0.0522 0.2226
Loa Loa (eye worm) MH2 domain-containing protein 0.0137 0.0627 0.2972
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0059 0.021 0.0781
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0028 0.0067
Echinococcus multilocularis histone acetyltransferase MYST2 0.0059 0.021 0.0781
Echinococcus multilocularis neuropeptide receptor A26 0.0502 0.2559 1
Giardia lamblia Phenylalanyl-tRNA synthetase alpha chain 0.0417 0.211 1
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0118 0.0522 0.228
Mycobacterium leprae Probable phenylalanyl-tRNA synthetase, alpha chain PheS 0.0281 0.1386 1
Brugia malayi follicle stimulating hormone receptor 0.0282 0.1394 0.654
Toxoplasma gondii 6-phosphofructokinase 0.0032 0.0067 0.0071
Echinococcus multilocularis muscleblind protein 1 0.018 0.0855 0.3311
Leishmania major ATP-dependent phosphofructokinase 0.0118 0.0522 0.228
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0161 0.0714
Loa Loa (eye worm) hypothetical protein 0.018 0.0855 0.405
Trichomonas vaginalis phenylalanyl-tRNA synthetase alpha chain, putative 0.0137 0.0623 0.2721
Brugia malayi mbt repeat family protein 0.0052 0.0172 0.0631
Entamoeba histolytica phosphofructokinase, putative 0.0118 0.0522 0.2226
Loa Loa (eye worm) MBCTL1 0.0059 0.021 0.0995
Loa Loa (eye worm) hypothetical protein 0.0417 0.211 1
Brugia malayi phenylalanyl (f) trna synthetase protein 1 0.0417 0.211 1
Echinococcus multilocularis phenylalanyl tRNA synthetase 0.0187 0.0892 0.3458
Brugia malayi MH2 domain containing protein 0.0137 0.0627 0.2831
Toxoplasma gondii phosphofructokinase PFKII 0.0032 0.0067 0.0071
Echinococcus granulosus neuropeptide receptor A26 0.0502 0.2559 1
Brugia malayi 6-phosphofructokinase 0.0118 0.0522 0.2322
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0161 0.0588
Plasmodium falciparum phenylalanine--tRNA ligase 0.0155 0.0722 0.3253
Schistosoma mansoni sex comb on midleg homolog 0.0052 0.0172 0.0768
Echinococcus granulosus neuropeptide s receptor 0.0502 0.2559 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.021 0.0995
Loa Loa (eye worm) hypothetical protein 0.0052 0.0172 0.0816
Leishmania major phenylalanyl-tRNA synthetase alpha chain, putative 0.0417 0.211 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0161 0.0577
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0118 0.0522 0.228
Wolbachia endosymbiont of Brugia malayi phenylalanyl-tRNA synthetase subunit alpha 0.1906 1 0.5
Plasmodium vivax 6-phosphofructokinase, putative 0.0032 0.0067 0.0071
Echinococcus multilocularis polycomb protein SCMH1 0.0052 0.0172 0.0633
Plasmodium vivax phenylalanine--tRNA ligase, putative 0.0187 0.0892 0.4081
Loa Loa (eye worm) phosphofructokinase 0.0118 0.0522 0.2473
Echinococcus multilocularis neuropeptide s receptor 0.0502 0.2559 1
Schistosoma mansoni hypothetical protein 0.0314 0.1561 0.7383
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0052 0.0172 0.5
Schistosoma mansoni bromodomain containing protein 0.0068 0.0261 0.1193
Loa Loa (eye worm) hypothetical protein 0.0042 0.0119 0.0562
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0032 0.0067 0.0071
Schistosoma mansoni 6-phosphofructokinase 0.0118 0.0522 0.2433
Loa Loa (eye worm) hypothetical protein 0.018 0.0855 0.405
Trichomonas vaginalis phosphofructokinase, putative 0.0118 0.0522 0.2226
Trypanosoma cruzi phenylalanyl-tRNA synthetase alpha chain, putative 0.0417 0.211 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0028 0.0067
Brugia malayi phosphofructokinase 0.0118 0.0522 0.2322
Entamoeba histolytica phosphofructokinase, putative 0.0118 0.0522 0.2226
Echinococcus granulosus polycomb protein SCMH1 0.0052 0.0172 0.0633
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0039 0.0105 0.0368
Loa Loa (eye worm) hypothetical protein 0.0029 0.0053 0.0249

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 79.37 um PUBCHEM_BIOASSAY: Dose response biochemical High Throughput Screening assay for agonists of the steroid receptor coactivator 1 (SRC-1) recruitment by the peroxisome proliferator-activated receptor gamma (PPARgamma). (Class of assay: confirmatory) [Related pubchem assays: 631, 731, 1032, 1300 ] ChEMBL. No reference
EC50 (functional) > 79.37 um PUBCHEM_BIOASSAY: Dose response biochemical High Throughput Screening assay for agonists of the steroid receptor coactivator 2 (SRC-2) recruitment by the peroxisome proliferator-activated receptor gamma (PPARgamma). (Class of assay: confirmatory) [Related pubchem assays: 1032, 631, 731 ] ChEMBL. No reference
EC50 (functional) > 79.37 um PUBCHEM_BIOASSAY: Dose response biochemical High Throughput Screening assay for agonists of the steroid receptor coactivator 3 (SRC-3) recruitment by the peroxisome proliferator-activated receptor gamma (PPARgamma). (Class of assay: confirmatory) [Related pubchem assays: 1032, 631, 731 ] ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) 15.8489 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (binding) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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