Detailed information for compound 1293492

Basic information

Technical information
  • TDR Targets ID: 1293492
  • Name: N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-[(2-me thylphenyl)amino]-2-oxoethyl]-2,4-dioxothieno [3,2-d]pyrimidin-3-yl]hexanamide
  • MW: 562.637 | Formula: C29H30N4O6S
  • H donors: 2 H acceptors: 4 LogP: 3.72 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(NCc1ccc2c(c1)OCO2)CCCCCn1c(=O)c2sccc2n(c1=O)CC(=O)Nc1ccccc1C
  • InChi: 1S/C29H30N4O6S/c1-19-7-4-5-8-21(19)31-26(35)17-33-22-12-14-40-27(22)28(36)32(29(33)37)13-6-2-3-9-25(34)30-16-20-10-11-23-24(15-20)39-18-38-23/h4-5,7-8,10-12,14-15H,2-3,6,9,13,16-18H2,1H3,(H,30,34)(H,31,35)
  • InChiKey: ASINYMXOHIKIDU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-[(2-methylphenyl)amino]-2-oxo-ethyl]-2,4-dioxo-thieno[3,2-d]pyrimidin-3-yl]hexanamide
  • N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-[(2-methylphenyl)amino]-2-oxoethyl]-2,4-dioxo-3-thieno[3,2-d]pyrimidinyl]hexanamide
  • N-(1,3-benzodioxol-5-ylmethyl)-6-[2,4-diketo-1-[2-keto-2-[(2-methylphenyl)amino]ethyl]thieno[3,2-d]pyrimidin-3-yl]hexanamide
  • C241-1624
  • NCGC00106135-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis glucosylceramidase, putative 0.0253 0.8949 1
Brugia malayi beta-lactamase 0.0043 0.0001 0.0002
Loa Loa (eye worm) hypothetical protein 0.0049 0.0231 0.0257
Echinococcus granulosus geminin 0.0166 0.5235 1
Trichomonas vaginalis glucosylceramidase, putative 0.0253 0.8949 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0001 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4298 0.4802
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0001 0.5
Schistosoma mansoni hypothetical protein 0.0166 0.5235 1
Trichomonas vaginalis glucosylceramidase, putative 0.0166 0.5234 0.5848
Brugia malayi beta-lactamase family protein 0.0043 0.0001 0.0002
Trichomonas vaginalis glucosylceramidase, putative 0.0166 0.5234 0.5848
Brugia malayi beta-lactamase family protein 0.0043 0.0001 0.0002
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0001 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0166 0.5234 0.5848
Mycobacterium ulcerans lipase LipD 0.0043 0.0001 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0175 0.5616 0.6275
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0001 0.0003
Toxoplasma gondii ABC1 family protein 0.0043 0.0001 0.5
Mycobacterium leprae Probable lipase LipE 0.0043 0.0001 0.5
Mycobacterium ulcerans beta-lactamase 0.0043 0.0001 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0253 0.8949 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4298 0.4802
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0231 0.0259
Brugia malayi MH2 domain containing protein 0.0144 0.4298 0.4803
Onchocerca volvulus Glucosylceramidase homolog 0.0166 0.5234 1
Trichomonas vaginalis glucosylceramidase, putative 0.0166 0.5234 0.5848
Trichomonas vaginalis glucosylceramidase, putative 0.0253 0.8949 1
Trichomonas vaginalis glucosylceramidase, putative 0.0166 0.5234 0.5848
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0001 0.0002
Trichomonas vaginalis glucosylceramidase, putative 0.0253 0.8949 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0001 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0001 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0001 0.5
Mycobacterium ulcerans hypothetical protein 0.0043 0.0001 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0231 0.0259
Schistosoma mansoni hypothetical protein 0.0166 0.5235 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0001 0.0003
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0231 0.0257
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0253 0.8949 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0001 0.0003
Trichomonas vaginalis glucosylceramidase, putative 0.0166 0.5234 0.5848
Echinococcus multilocularis geminin 0.0166 0.5235 1
Leishmania major hypothetical protein, conserved 0.0043 0.0001 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0175 0.5616 0.6275
Trichomonas vaginalis glucosylceramidase, putative 0.0253 0.8949 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0253 0.8949 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0001 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0001 0.0003
Trichomonas vaginalis glucosylceramidase, putative 0.0166 0.5234 0.5848

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 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) = 3.5481 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) 4.4668 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
Potency (functional) 12.9953 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) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 26.1216 uM PUBCHEM_BIOASSAY: Acumen qHTS Assay for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells: Sytravon. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2660, AID2666, AID2667, AID2668, AID2681, AID504465] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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