Detailed information for compound 1427226

Basic information

Technical information
  • TDR Targets ID: 1427226
  • Name: propan-2-yl 4-methyl-2-sulfanylidene-6-thioph en-2-yl-3,6-dihydro-1H-pyrimidine-5-carboxyla te
  • MW: 296.408 | Formula: C13H16N2O2S2
  • H donors: 1 H acceptors: 1 LogP: 2.36 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(OC(=O)C1=C(C)N=C(NC1c1cccs1)S)C
  • InChi: 1S/C13H16N2O2S2/c1-7(2)17-12(16)10-8(3)14-13(18)15-11(10)9-5-4-6-19-9/h4-7,11H,1-3H3,(H2,14,15,18)
  • InChiKey: CORCKTORTRFHJU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • isopropyl 4-methyl-6-(2-thienyl)-2-thioxo-3,6-dihydro-1H-pyrimidine-5-carboxylate
  • 4-methyl-6-(2-thienyl)-2-thioxo-3,6-dihydro-1H-pyrimidine-5-carboxylic acid isopropyl ester
  • MLS000374805
  • SMR000254159
  • T0520-7246

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adenosine A2b receptor Starlite/ChEMBL References

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
Loa Loa (eye worm) pax transcription factor protein 2 0.0256 0.5912 0.738
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0344 0.8007 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0018 0.0246 0.0296
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0101 0.2229 0.2229
Loa Loa (eye worm) hypothetical protein 0.0041 0.0788 0.0974
Schistosoma mansoni serine/threonine protein kinase 0.0427 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0344 0.8007 0.8007
Echinococcus granulosus smad 0.0018 0.0246 0.0237
Schistosoma mansoni smad1 5 8 and 0.0018 0.0246 0.0246
Entamoeba histolytica protein kinase, putative 0.0427 1 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.023 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0017 0.023 0.5
Brugia malayi MH1 domain containing protein 0.0018 0.0246 0.0296
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0017 0.023 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0788 0.0974
Brugia malayi MH1 domain containing protein 0.001 0.0055 0.0057
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0101 0.2229 0.2222
Echinococcus multilocularis GPCR, family 2 0.0019 0.0267 0.0258
Entamoeba histolytica protein kinase, putative 0.0427 1 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0267 0.0258
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.023 0.0221
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0267 0.0258
Loa Loa (eye worm) hypothetical protein 0.0019 0.0267 0.0322
Echinococcus granulosus calcium:calmodulin dependent protein kinase I 0.0427 0.9996 0.9996
Brugia malayi MH1 domain containing protein 0.001 0.0055 0.0057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.023 0.0221
Schistosoma mansoni smad1 5 8 and 0.0018 0.0246 0.0246
Schistosoma mansoni hypothetical protein 0.0019 0.0267 0.0267
Loa Loa (eye worm) hypothetical protein 0.006 0.1238 0.1536
Loa Loa (eye worm) MH2 domain-containing protein 0.0264 0.6111 0.7629
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0101 0.2229 0.2775
Brugia malayi Isocitrate dehydrogenase 0.0017 0.023 0.0276
Schistosoma mansoni Smad4 0.0008 0.0009 0.0009
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0101 0.2229 0.2222
Loa Loa (eye worm) nuclear factor I 0.001 0.0055 0.0057
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0017 0.023 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0267 0.0267
Echinococcus multilocularis smad 0.0018 0.0246 0.0237
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.023 0.0221
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0017 0.023 0.5
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0267 0.0322
Echinococcus multilocularis mothers against decapentaplegic 5 0.0018 0.0246 0.0237
Loa Loa (eye worm) Smad1 0.0018 0.0246 0.0296
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.023 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0101 0.2229 0.2222
Echinococcus multilocularis Smad4 0.0018 0.0246 0.0237
Brugia malayi Protein kinase domain containing protein 0.0344 0.8007 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1238 0.1536
Schistosoma mansoni Smad4 0.0008 0.0009 0.0009
Brugia malayi MH1 domain containing protein 0.0018 0.0246 0.0296
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0018 0.0246 0.0246
Brugia malayi Pax transcription factor protein 2 0.0256 0.5912 0.738
Schistosoma mansoni smad 0.0018 0.0246 0.0246
Schistosoma mansoni Smad4 0.0018 0.0246 0.0246
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0267 0.0258
Brugia malayi Smad1 0.0018 0.0246 0.0296
Echinococcus multilocularis calcium:calmodulin dependent protein kinase I 0.0427 0.9996 0.9996
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0.023 0.5
Brugia malayi MH2 domain containing protein 0.0018 0.0246 0.0296
Echinococcus granulosus GPCR family 2 0.0019 0.0267 0.0258
Echinococcus multilocularis serine:threonine protein kinase Chk2 0.0427 1 1
Echinococcus granulosus Smad4 0.0018 0.0246 0.0237
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.023 0.0276
Loa Loa (eye worm) MH1 domain-containing protein 0.0018 0.0246 0.0296
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0267 0.0322
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1238 0.1536
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0101 0.2229 0.2229
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0267 0.0322
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.023 0.0221
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0101 0.2229 0.2222
Echinococcus granulosus TGF beta signal transducer SmadC 0.0018 0.0246 0.0237
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0101 0.2229 0.2229
Brugia malayi isocitrate dehydrogenase 0.0017 0.023 0.0276
Schistosoma mansoni smad1 5 8 and 0.0018 0.0246 0.0246
Loa Loa (eye worm) transcription factor SMAD2 0.0264 0.6111 0.7629
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0101 0.2229 0.2775
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0018 0.0246 0.0237
Schistosoma mansoni hypothetical protein 0.0019 0.0267 0.0267
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.023 0.0221
Echinococcus granulosus mothers against decapentaplegic 5 0.0018 0.0246 0.0237
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.023 0.0221
Schistosoma mansoni hypothetical protein 0.0041 0.0788 0.0788
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0.023 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.023 0.023
Schistosoma mansoni smad 0.0008 0.0009 0.0009
Brugia malayi MH2 domain containing protein 0.0264 0.6111 0.7629
Loa Loa (eye worm) hypothetical protein 0.001 0.0055 0.0057
Brugia malayi MH2 domain containing protein 0.0018 0.0246 0.0296
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0267 0.0258
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0.023 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.023 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0267 0.0267
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1238 0.1536
Onchocerca volvulus 0.0256 0.5912 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 15 % Displacement of [3H]ZM241385 from adenosine A2A receptor in human HeLa cells at 10 uM after 30 mins ChEMBL. 24900602
Inhibition (binding) = 20 % Displacement of [3H]NECA from adenosine A3 receptor in human HeLa cells at 10 uM after 180 mins ChEMBL. 24900602
Inhibition (binding) = 23 % Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells at 10 uM after 60 mins ChEMBL. 24900602
Ki (binding) = 1572 nM Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by Scatchard plot analysis ChEMBL. 24900602
MIC (functional) > 512 ug ml-1 Antimicrobial activity against Candida albicans PTCC 5027 after 24 hr by Alamar blue assay ChEMBL. No reference
MIC (functional) > 512 ug ml-1 Antimicrobial activity against Escherichia coli PTCC 1338 after 24 hr by Alamar blue assay 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

1 literature reference was collected for this gene.

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