Detailed information for compound 1561166

Basic information

Technical information
  • TDR Targets ID: 1561166
  • Name: 1-[(2-chloro-6-fluorophenyl)methyl]-7-(2-meth oxyethyl)-3-(phenylmethyl)purine-2,6-dione
  • MW: 442.871 | Formula: C22H20ClFN4O3
  • H donors: 0 H acceptors: 3 LogP: 3.07 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCn1cnc2c1c(=O)n(Cc1c(F)cccc1Cl)c(=O)n2Cc1ccccc1
  • InChi: 1S/C22H20ClFN4O3/c1-31-11-10-26-14-25-20-19(26)21(29)28(13-16-17(23)8-5-9-18(16)24)22(30)27(20)12-15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3
  • InChiKey: WFHNOQDPLGZJQF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[(2-chloro-6-fluoro-phenyl)methyl]-7-(2-methoxyethyl)-3-(phenylmethyl)purine-2,6-dione
  • 3-(benzyl)-1-(2-chloro-6-fluoro-benzyl)-7-(2-methoxyethyl)xanthine
  • T5351951

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni memapsin-2 (A01 family) 0.0275 0.666 1
Plasmodium falciparum eukaryotic initiation factor 4A 0.0041 0.0316 0.5
Trypanosoma brucei squalene monooxygenase, putative 0.0399 1 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.2358 1
Entamoeba histolytica hypothetical protein 0.0043 0.0392 0.7767
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0041 0.0316 1
Echinococcus multilocularis protein kinase c epsilon type 0.0103 0.1997 0.7583
Loa Loa (eye worm) hypothetical protein 0.0116 0.2356 0.9992
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0392 0.1488
Onchocerca volvulus 0.0088 0.1599 0.8469
Brugia malayi protein kinase C3,putative 0.0099 0.1899 0.9511
Schistosoma mansoni protein kinase C 0.0031 0.0049 0.0074
Echinococcus multilocularis serine threonine protein kinase 0.0068 0.1068 0.4056
Loa Loa (eye worm) hypothetical protein 0.0031 0.0049 0.0052
Schistosoma mansoni atypical protein kinase C 0.0132 0.2772 0.4162
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0844 0.423
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0041 0.0316 0.0474
Onchocerca volvulus 0.0068 0.1059 0.5516
Echinococcus granulosus unc 13 munc13 0.0031 0.0049 0.0186
Loa Loa (eye worm) hypothetical protein 0.0088 0.1599 0.6731
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0041 0.0316 0.0474
Loa Loa (eye worm) hypothetical protein 0.0041 0.033 0.1261
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0041 0.0334 0.1279
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0844 0.423
Brugia malayi Protein kinase c protein 2 0.0069 0.1093 0.5473
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0097 0.1841 0.9219
Schistosoma mansoni unc-13 (munc13) 0.0031 0.0049 0.0074
Trypanosoma cruzi squalene monooxygenase, putative 0.0399 1 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.1059 0.4402
Schistosoma mansoni serine/threonine protein kinase 0.0097 0.1827 0.2742
Schistosoma mansoni unc-13 (munc13) 0.0031 0.0049 0.0074
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0041 0.0316 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0316 0.1201
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0392 0.0588
Loa Loa (eye worm) hypothetical protein 0.0096 0.1817 0.7671
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0104 0.2038 0.8623
Echinococcus granulosus C2 calcium dependent membrane targeting 0.0031 0.0049 0.0186
Onchocerca volvulus 0.0099 0.1879 1
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0041 0.0316 0.5
Echinococcus multilocularis protein kinase c iota type 0.0126 0.2633 1
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0097 0.1827 0.6937
Loa Loa (eye worm) hypothetical protein 0.0099 0.1879 0.7939
Entamoeba histolytica hypothetical protein 0.0043 0.0392 0.7767
Brugia malayi hypothetical protein 0.0043 0.0392 0.1963
Schistosoma mansoni vav2 0.003 0.0039 0.0058
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0038 0.0239 0.0906
Echinococcus multilocularis serine:threonine protein kinase N2 0.0072 0.1166 0.4427
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0392 0.1488
Entamoeba histolytica hypothetical protein 0.0043 0.0392 0.7767
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0041 0.0316 0.5
Echinococcus granulosus protein kinase c iota type 0.0126 0.2633 1
Echinococcus granulosus RNA directed DNA polymerase 0.0038 0.0239 0.0906
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0103 0.1997 0.8443
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0041 0.0316 0.6103
Loa Loa (eye worm) hypothetical protein 0.003 0.0039 0.0008
Loa Loa (eye worm) hypothetical protein 0.0066 0.0997 0.4137
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0041 0.0316 0.1457
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0041 0.0316 0.12
Plasmodium vivax RNA helicase-1, putative 0.0041 0.0316 0.5
Brugia malayi eukaryotic initiation factor 4A 0.0041 0.0316 0.1582
Schistosoma mansoni protein kinase C mu 0.0097 0.1841 0.2764
Entamoeba histolytica PH domain containing protein kinase, putative 0.0047 0.0494 1
Schistosoma mansoni serine/threonine protein kinase 0.0097 0.1827 0.2742
Brugia malayi protein kinase C II. 0.0103 0.1997 1
Treponema pallidum ATP-dependent RNA helicase 0.0041 0.0316 0.5
Echinococcus granulosus serine:threonine protein kinase N2 0.0045 0.0432 0.164
Echinococcus granulosus protein kinase C gamma type 0.0068 0.1068 0.4056
Trypanosoma cruzi squalene monooxygenase, putative 0.0399 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.033 0.0495
Echinococcus granulosus eukaryotic initiation factor 4A 0.0041 0.0316 0.12
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0097 0.1841 0.7771
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0844 0.3479
Echinococcus granulosus Protein kinase C brain isozyme 0.0097 0.1827 0.6937
Onchocerca volvulus 0.0096 0.1817 0.9661
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.033 0.1652
Echinococcus multilocularis C2 calcium dependent membrane targeting 0.0031 0.0049 0.0186
Entamoeba histolytica hypothetical protein 0.0043 0.0392 0.7767
Loa Loa (eye worm) hypothetical protein 0.0068 0.1059 0.4402
Loa Loa (eye worm) hypothetical protein 0.0038 0.0239 0.0868
Loa Loa (eye worm) hypothetical protein 0.0088 0.1599 0.6731
Loa Loa (eye worm) hypothetical protein 0.006 0.0844 0.3479
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0041 0.0316 1
Schistosoma mansoni hypothetical protein 0.0043 0.0392 0.0588
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0041 0.0316 0.5
Echinococcus granulosus myotubularin protein 13 0.003 0.0039 0.0148
Loa Loa (eye worm) hypothetical protein 0.0088 0.1599 0.6731
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0041 0.0316 0.028
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0041 0.0316 0.12
Brugia malayi Pleckstrin Homology Domain 0.003 0.0039 0.0195
Brugia malayi C1-like domain containing protein 0.0097 0.1841 0.9219
Echinococcus multilocularis myotubularin protein 13 0.003 0.0039 0.0148
Echinococcus granulosus protein kinase c epsilon type 0.0103 0.1997 0.7583
Brugia malayi Protein kinase domain containing protein 0.003 0.0037 0.0186
Schistosoma mansoni serine/threonine protein kinase 0.0103 0.1997 0.2998
Echinococcus multilocularis unc 13 (munc13) 0.0031 0.0049 0.0186
Echinococcus multilocularis RNA directed DNA polymerase 0.0038 0.0239 0.0906
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0041 0.0316 0.12
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0069 0.1082 0.4502

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.8048 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) 8.9125 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) 11.6891 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) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 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) 20.5962 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 (functional) 35.4813 uM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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