Detailed information for compound 1374898

Basic information

Technical information
  • TDR Targets ID: 1374898
  • Name: 5-(4-tert-butylphenyl)-1,3-dimethyl-6-(oxolan -2-ylmethyl)pyrrolo[3,4-e]pyrimidine-2,4-dion e
  • MW: 395.495 | Formula: C23H29N3O3
  • H donors: 0 H acceptors: 2 LogP: 3.23 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1c(=O)c2c(c3ccc(cc3)C(C)(C)C)n(cc2n(c1=O)C)CC1CCCO1
  • InChi: 1S/C23H29N3O3/c1-23(2,3)16-10-8-15(9-11-16)20-19-18(24(4)22(28)25(5)21(19)27)14-26(20)13-17-7-6-12-29-17/h8-11,14,17H,6-7,12-13H2,1-5H3
  • InChiKey: UGTVDTTUQNLMDD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-(4-tert-butylphenyl)-1,3-dimethyl-6-(tetrahydrofuran-2-ylmethyl)pyrrolo[3,4-e]pyrimidine-2,4-dione
  • 5-(4-tert-butylphenyl)-1,3-dimethyl-6-(2-tetrahydrofuranylmethyl)pyrrolo[3,4-e]pyrimidine-2,4-dione
  • 5-(4-tert-butylphenyl)-1,3-dimethyl-6-(tetrahydrofurfuryl)pyrrolo[3,4-e]pyrimidine-2,4-quinone
  • SMR000148926
  • 5-(4-tert-Butyl-phenyl)-1,3-dimethyl-6-(tetrahydro-furan-2-ylmethyl)-1,6-dihydro-pyrrolo[3,4-d]pyrimidine- 2,4-dione
  • MLS000558210
  • STOCK4S-44692

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis 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
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 recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi 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 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
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Schistosoma mansoni ryanodine receptor related 0.0111 0.229 0.5613
Echinococcus multilocularis ryanodine receptor 44f 0.008 0.0824 1
Loa Loa (eye worm) hypothetical protein 0.008 0.0824 0.0948
Schistosoma mansoni hypothetical protein 0.01 0.1786 0.3849
Trypanosoma brucei RNA helicase, putative 0.01 0.1786 1
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0111 0.229 0.3711
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0685 0.8309
Echinococcus granulosus tar DNA binding protein 0.0076 0.0685 0.8309
Loa Loa (eye worm) hypothetical protein 0.0108 0.2156 1
Schistosoma mansoni inositol 145-trisphosphate receptor 0.009 0.1331 0.226
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0138 0.3545 1
Loa Loa (eye worm) hypothetical protein 0.0106 0.2061 0.9356
Echinococcus granulosus ryanodine receptor 44f 0.008 0.0824 1
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0094 0.1484 0.5
Loa Loa (eye worm) hypothetical protein 0.009 0.1331 0.4396
Leishmania major hypothetical protein, conserved 0.0064 0.0095 0.5
Brugia malayi cation channel family protein 0.017 0.5011 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0023 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) = 0.631 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) 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) 14.1254 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) = 39.8107 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
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] 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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