Detailed information for compound 1397185

Basic information

Technical information
  • TDR Targets ID: 1397185
  • Name: N-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)-1-ox opropan-2-yl]thiophene-2-carboxamide
  • MW: 283.37 | Formula: C11H13N3O2S2
  • H donors: 2 H acceptors: 2 LogP: 1.37 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(NC(=O)c1cccs1)C)NC1=NCCS1
  • InChi: 1S/C11H13N3O2S2/c1-7(9(15)14-11-12-4-6-18-11)13-10(16)8-3-2-5-17-8/h2-3,5,7H,4,6H2,1H3,(H,13,16)(H,12,14,15)
  • InChiKey: ALXKUSHEDORIKO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2-(4,5-dihydrothiazol-2-ylamino)-1-methyl-2-oxo-ethyl]thiophene-2-carboxamide
  • N-[2-(4,5-dihydrothiazol-2-ylamino)-1-methyl-2-oxoethyl]-2-thiophenecarboxamide
  • N-[2-(4,5-dihydrothiazol-2-ylamino)-2-keto-1-methyl-ethyl]thiophene-2-carboxamide
  • N-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)-1-oxo-propan-2-yl]thiophene-2-carboxamide
  • MLS000062376
  • SMR000073042
  • Thiophene-2-carboxylic acid [1-(4,5-dihydro-thiazol-2-ylcarbamoyl)-ethyl]-amide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
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
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0133 0.0044
Brugia malayi CXXC zinc finger family protein 0.0035 0.0622 0.0514
Loa Loa (eye worm) hypothetical protein 0.0479 0.9694 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.009 0.0074
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 1
Schistosoma mansoni sodium-bile acid cotransporter related 0.0479 0.9694 0.9693
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0622 0.0512
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0074 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0133 0.0044
Schistosoma mansoni sodium-bile acid cotransporter 0.0285 0.5728 0.5722
Echinococcus multilocularis sodium bile acid cotransporter 0.0479 0.9694 0.9691
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0074 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 1
Schistosoma mansoni cpg binding protein 0.0037 0.0662 0.0648
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1416 0.1403
Brugia malayi Sodium Bile acid symporter family protein 0.0479 0.9694 1
Echinococcus multilocularis cpg binding protein 0.0037 0.0662 0.0578
Echinococcus granulosus sodium bile acid cotransporter 0.0479 0.9694 0.9691
Echinococcus granulosus sodium bile acid cotransporter 0.0479 0.9694 0.9691
Echinococcus multilocularis sodium bile acid cotransporter 0.0479 0.9694 0.9691
Onchocerca volvulus 0.0479 0.9694 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 1
Schistosoma mansoni sodium-bile acid cotransporter related 0.0194 0.388 0.387
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1256 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 1
Echinococcus granulosus sodium bile acid cotransporter 0.0479 0.9694 0.9691
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 1
Echinococcus granulosus cpg binding protein 0.0037 0.0662 0.0578
Schistosoma mansoni cpg binding protein 0.0037 0.0662 0.0648
Trichomonas vaginalis helicase, putative 0.0008 0.0074 1
Echinococcus multilocularis sodium bile acid cotransporter 0.0479 0.9694 0.9691
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 1
Schistosoma mansoni cpg binding protein 0.0035 0.0622 0.0608

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8196 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 1.5849 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) 50.1187 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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