Detailed information for compound 1363986

Basic information

Technical information
  • TDR Targets ID: 1363986
  • Name: N-(2-methoxy-5-methylphenyl)-2-(6-methyl-5-mo rpholin-4-ylsulfonyl-4-oxothieno[5,4-d]pyrimi din-3-yl)acetamide
  • MW: 492.568 | Formula: C21H24N4O6S2
  • H donors: 1 H acceptors: 4 LogP: 1.32 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1NC(=O)Cn1cnc2c(c1=O)c(c(s2)C)S(=O)(=O)N1CCOCC1)C
  • InChi: 1S/C21H24N4O6S2/c1-13-4-5-16(30-3)15(10-13)23-17(26)11-24-12-22-20-18(21(24)27)19(14(2)32-20)33(28,29)25-6-8-31-9-7-25/h4-5,10,12H,6-9,11H2,1-3H3,(H,23,26)
  • InChiKey: NGAXJIVNAFDIEL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2-methoxy-5-methyl-phenyl)-2-(6-methyl-5-morpholinosulfonyl-4-oxo-thieno[5,4-d]pyrimidin-3-yl)acetamide
  • N-(2-methoxy-5-methylphenyl)-2-(6-methyl-5-morpholinosulfonyl-4-oxo-3-thieno[5,4-d]pyrimidinyl)acetamide
  • 2-(4-keto-6-methyl-5-morpholinosulfonyl-thieno[5,4-d]pyrimidin-3-yl)-N-(2-methoxy-5-methyl-phenyl)acetamide
  • N-(2-methoxy-5-methyl-phenyl)-2-(6-methyl-5-morpholin-4-ylsulfonyl-4-oxo-thieno[5,4-d]pyrimidin-3-yl)ethanamide
  • MLS000044229
  • N-(2-methoxy-5-methylphenyl)-2-[6-methyl-5-(morpholin-4-ylsulfonyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]acetamide
  • SMR000022013

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi hypothetical protein 0.0286 0.4666 0.4855
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0549 1 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0209 0.3116 0.2839
Schistosoma mansoni acetyl-CoA carboxylase 0.0549 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0397 0.6927 0.5
Schistosoma mansoni hypothetical protein 0.0058 0.0061 0.0061
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0549 1 1
Schistosoma mansoni survival motor neuron protein 0.0058 0.0061 0.0061
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0209 0.3116 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0209 0.3116 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0209 0.3116 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0061 0.0063
Leishmania major carboxylase, putative 0.0209 0.3116 0.2839
Trypanosoma cruzi acetyl-CoA carboxylase 0.034 0.5765 1
Mycobacterium ulcerans pyruvate carboxylase 0.0209 0.3116 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.053 0.9611 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0209 0.3116 0.2839
Schistosoma mansoni pyruvate carboxylase 0.0209 0.3116 0.3116
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0209 0.3116 0.5074
Brugia malayi Carboxyl transferase domain containing protein 0.053 0.9611 1
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.4666 0.4666
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0209 0.3116 1
Onchocerca volvulus 0.0058 0.0061 0.5
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0209 0.3116 0.3116
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0094 0.0777 0.5
Trypanosoma brucei acetyl-CoA carboxylase 0.0549 1 1
Chlamydia trachomatis biotin carboxylase 0.019 0.2727 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0209 0.3116 1
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0074 0.0388 0.0388
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0209 0.3116 0.5074
Loa Loa (eye worm) hypothetical protein 0.0286 0.4666 0.4855
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0209 0.3116 0.3116
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0209 0.3116 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0209 0.3116 0.2839
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0094 0.0777 0.5
Leishmania major acetyl-CoA carboxylase, putative 0.0549 1 1
Trypanosoma brucei unspecified product 0.0137 0.1665 0.1329
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0397 0.6927 0.5
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0549 1 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0209 0.3116 0.3116
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0074 0.0388 0.0388
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0074 0.0388 0.0388
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0209 0.3116 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0209 0.3116 0.3116
Toxoplasma gondii pyruvate carboxylase 0.0209 0.3116 0.2839
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.4666 0.4666

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.13 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) 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 (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 112.2018 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

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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