Detailed information for compound 1363781

Basic information

Technical information
  • TDR Targets ID: 1363781
  • Name: 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfan yl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiol o[3,2-e]pyrimidin-4-one
  • MW: 361.482 | Formula: C17H19N3O2S2
  • H donors: 0 H acceptors: 2 LogP: 3.8 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1noc(c1CSc1nc2sc3c(c2c(=O)n1C)CCCC3)C
  • InChi: 1S/C17H19N3O2S2/c1-9-12(10(2)22-19-9)8-23-17-18-15-14(16(21)20(17)3)11-6-4-5-7-13(11)24-15/h4-8H2,1-3H3
  • InChiKey: PFSVSDCQQMVBKB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(3,5-dimethylisoxazol-4-yl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-one
  • 2-[(3,5-dimethyl-4-isoxazolyl)methylthio]-3-methyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-one
  • 2-[(3,5-dimethylisoxazol-4-yl)methylthio]-3-methyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-one
  • ZINC03254977
  • MLS000564913
  • SMR000152136
  • T0512-8087

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor 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
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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 multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
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 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.114 0.114
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0779 0.1041 0.2905
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0495 0.0529 0.0874
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0779 0.1041 0.1041
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0495 0.0529 0.0529
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0495 0.0529 0.0742
Leishmania major carbamoyl-phosphate synthase, putative 0.0495 0.0529 0.0529
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.4158 0.7136 1
Leishmania major acetyl-CoA carboxylase, putative 0.5746 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.2189 0.3584 0.3584
Treponema pallidum pyruvate carboxylase subunit B 0.0201 0 0.5
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0779 0.1041 0.1041
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.2189 0.3584 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.2189 0.3584 0.3584
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0779 0.1041 0.2905
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0779 0.1041 0.1041
Echinococcus multilocularis geminin 0.0205 0.0006 0.0006
Echinococcus granulosus neuropeptide receptor A26 0.0558 0.0644 0.0644
Echinococcus granulosus geminin 0.0205 0.0006 0.0006
Leishmania major carboxylase, putative 0.2189 0.3584 0.3584
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0779 0.1041 0.2905
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.2189 0.3584 0.3584
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.5746 1 1
Echinococcus granulosus microtubule associated protein 2 0.0833 0.114 0.114
Trypanosoma brucei unspecified product 0.1439 0.2232 0.2232
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0779 0.1041 0.2905
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.2189 0.3584 0.3584
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.2189 0.3584 0.5922
Schistosoma mansoni hypothetical protein 0.0205 0.0006 0.0006
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.2189 0.3584 1
Schistosoma mansoni pyruvate carboxylase 0.2189 0.3584 0.3584
Chlamydia trachomatis biotin carboxylase 0.1987 0.3221 1
Schistosoma mansoni hypothetical protein 0.0205 0.0006 0.0006
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0779 0.1041 0.1041
Plasmodium falciparum carbamoyl phosphate synthetase 0.0495 0.0529 0.0742
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.2189 0.3584 1
Toxoplasma gondii pyruvate carboxylase 0.2189 0.3584 0.3584
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0779 0.1041 0.1041
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.5746 1 1
Schistosoma mansoni acetyl-CoA carboxylase 0.5746 1 1
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0779 0.1041 0.2905
Toxoplasma gondii carbamoylphosphate synthetase 0.0495 0.0529 0.0529
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0779 0.1041 0.2905
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0779 0.1041 0.1041
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.2189 0.3584 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0779 0.1041 0.172
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.2189 0.3584 0.3584
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.2189 0.3584 0.3584
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0495 0.0529 0.0529
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.5544 0.9637 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.2189 0.3584 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.3557 0.6053 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.5746 1 1
Mycobacterium ulcerans pyruvate carboxylase 0.2189 0.3584 1
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0779 0.1041 0.172
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0779 0.1041 0.172
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.114 0.114
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0779 0.1041 0.2905
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0779 0.1041 0.2905
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.0138 0.0385
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.098 0.1404 0.5
Echinococcus granulosus neuropeptide s receptor 0.0558 0.0644 0.0644
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.2189 0.3584 0.3584
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0779 0.1041 0.2905
Schistosoma mansoni aspartate carbamoyltransferase 0.0495 0.0529 0.0529
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.2189 0.3584 1
Echinococcus multilocularis neuropeptide receptor A26 0.0558 0.0644 0.0644
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0779 0.1041 0.1041
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0495 0.0529 0.1476
Brugia malayi Carboxyl transferase domain containing protein 0.5544 0.9637 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.2189 0.3584 0.5922
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0779 0.1041 0.2905
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.4158 0.7136 1
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0779 0.1041 0.2905
Trypanosoma brucei acetyl-CoA carboxylase 0.5746 1 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.098 0.1404 0.5
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0495 0.0529 0.0529
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0779 0.1041 0.3233
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0495 0.0529 0.0874
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0495 0.0529 0.1476
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0779 0.1041 0.2905
Echinococcus multilocularis neuropeptide s receptor 0.0558 0.0644 0.0644
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.2189 0.3584 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1 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) 1.6511 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) 2.8184 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.1735 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 12.5893 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) = 12.5893 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] 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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