Detailed information for compound 1394553

Basic information

Technical information
  • TDR Targets ID: 1394553
  • Name: 4-methyl-N-(2-methylphenyl)-2-sulfanylidene-6 -thiophen-2-yl-3,6-dihydro-1H-pyrimidine-5-ca rboxamide
  • MW: 343.466 | Formula: C17H17N3OS2
  • H donors: 2 H acceptors: 1 LogP: 2.91 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: SC1=NC(=C(C(N1)c1cccs1)C(=O)Nc1ccccc1C)C
  • InChi: 1S/C17H17N3OS2/c1-10-6-3-4-7-12(10)19-16(21)14-11(2)18-17(22)20-15(14)13-8-5-9-23-13/h3-9,15H,1-2H3,(H,19,21)(H2,18,20,22)
  • InChiKey: OEIRKOSIWVIELL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-methyl-N-(2-methylphenyl)-6-(2-thienyl)-2-thioxo-3,6-dihydro-1H-pyrimidine-5-carboxamide
  • ST5230458
  • 6-Methyl-4-thiophen-2-yl-2-thioxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid o-tolylamide
  • MLS000568807
  • SMR000175086
  • AG-690/36881005
  • BAS 00458527

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) 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
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA 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
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0051 0.1454 0.0304
Trichomonas vaginalis mgm1, putative 0.0047 0.1186 0.5
Trichomonas vaginalis dynamin, putative 0.0047 0.1186 0.5
Schistosoma mansoni tyrosine kinase 0.0053 0.1636 0.0511
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.3134 0.221
Trichomonas vaginalis dynamin, putative 0.0047 0.1186 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.3134 0.5
Schistosoma mansoni tyrosine kinase 0.0088 0.4243 0.3468
Echinococcus multilocularis epidermal growth factor receptor 0.0166 1 1
Schistosoma mansoni dynamin 0.0051 0.1454 0.0304
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.3134 0.5
Schistosoma mansoni tyrosine kinase 0.0089 0.4313 0.3547
Echinococcus multilocularis dynamin 1 0.0051 0.1454 0.0304
Toxoplasma gondii dynamin-related protein DRPB 0.0047 0.1186 0.3785
Trichomonas vaginalis dynamin, putative 0.0047 0.1186 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.3134 0.221
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0053 0.1636 0.0511
Echinococcus granulosus tar DNA binding protein 0.0076 0.3368 0.2476
Trichomonas vaginalis dynamin, putative 0.0047 0.1186 0.5
Brugia malayi Dynamin 0.0051 0.1454 0.0304
Schistosoma mansoni tyrosine kinase 0.0053 0.1636 0.0511
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.3134 0.221
Loa Loa (eye worm) TK/EGFR protein kinase 0.0166 1 1
Echinococcus multilocularis insulin receptor 0.0053 0.1636 0.0511
Entamoeba histolytica dynamin-1-like protein, putative 0.0047 0.1186 0.5
Brugia malayi RNA binding protein 0.0076 0.3368 0.2476
Trypanosoma brucei dynamin-1-like protein 0.0047 0.1186 0.5
Plasmodium falciparum dynamin-like protein 0.0047 0.1186 0.5
Brugia malayi TAR-binding protein 0.0076 0.3368 0.2476
Echinococcus multilocularis tar DNA binding protein 0.0076 0.3368 0.2476
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.3134 1
Schistosoma mansoni tyrosine kinase 0.0088 0.4243 0.3468
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.3368 0.2476
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0089 0.4313 0.3547
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3368 0.2476
Plasmodium falciparum dynamin-like protein 0.0047 0.1186 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0166 1 1
Schistosoma mansoni dynamin 0.0051 0.1454 0.0304
Trypanosoma cruzi dynamin-1-like protein 0.0047 0.1186 0.5
Echinococcus granulosus dynamin 1 0.0051 0.1454 0.0304
Echinococcus multilocularis epidermal growth factor receptor 0.0089 0.4313 0.3547
Echinococcus multilocularis 0.0051 0.1513 0.0371
Trichomonas vaginalis interferon-induced GTP-binding protein mx, putative 0.0047 0.1186 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 0.3368 0.2476
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3368 0.2476
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.3134 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3368 0.2476
Echinococcus granulosus epidermal growth factor receptor 0.0089 0.4313 0.3547
Loa Loa (eye worm) TK/INSR protein kinase 0.0053 0.1636 0.0511
Schistosoma mansoni tyrosine kinase 0.0088 0.4243 0.3468
Brugia malayi Protein kinase domain containing protein 0.0053 0.1636 0.0511
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.3134 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.3368 0.2476
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.3134 0.221
Trichomonas vaginalis dynamin, putative 0.0047 0.1186 0.5
Trypanosoma brucei dynamin-1-like protein 0.0047 0.1186 0.5
Giardia lamblia Dynamin 0.0047 0.1186 0.5
Brugia malayi Dynamin 0.0051 0.1454 0.0304
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.3134 0.5
Echinococcus granulosus insulin receptor 0.0053 0.1636 0.0511
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.3368 0.2476
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3368 0.2476
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3368 0.2476
Plasmodium vivax dynamin-like protein, putative 0.0047 0.1186 0.5
Entamoeba histolytica dynamin-like protein 0.0047 0.1186 0.5
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0053 0.1636 0.0511
Toxoplasma gondii dynamin-related protein DRPA 0.0047 0.1186 0.3785
Plasmodium vivax dynamin protein, putative 0.0047 0.1186 0.5
Schistosoma mansoni tyrosine kinase 0.0166 1 1
Schistosoma mansoni tyrosine kinase 0.0089 0.4313 0.3547
Trichomonas vaginalis dynamin, putative 0.0047 0.1186 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 195 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)] ChEMBL. No reference
Potency (functional) 0.3162 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 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

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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