Detailed information for compound 1449216

Basic information

Technical information
  • TDR Targets ID: 1449216
  • Name: N-[2-[[1,3-dimethyl-2,6-dioxo-7-(phenylmethyl )purin-8-yl]amino]ethyl]furan-2-carboxamide
  • MW: 422.437 | Formula: C21H22N6O4
  • H donors: 2 H acceptors: 4 LogP: 1.85 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccco1)NCCNc1nc2c(n1Cc1ccccc1)c(=O)n(c(=O)n2C)C
  • InChi: 1S/C21H22N6O4/c1-25-17-16(19(29)26(2)21(25)30)27(13-14-7-4-3-5-8-14)20(24-17)23-11-10-22-18(28)15-9-6-12-31-15/h3-9,12H,10-11,13H2,1-2H3,(H,22,28)(H,23,24)
  • InChiKey: ORSGSQDPGDEPAR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2-[[1,3-dimethyl-2,6-dioxo-7-(phenylmethyl)-8-purinyl]amino]ethyl]-2-furancarboxamide
  • N-[2-[[7-(benzyl)-2,6-diketo-1,3-dimethyl-purin-8-yl]amino]ethyl]-2-furamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii cathepsin CPL 0.0052 0 0.5
Loa Loa (eye worm) matrix metalloproteinase 0.0113 0.0977 0.0977
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0052 0 0.5
Mycobacterium leprae PROBABLE HYDROLASE 0.0137 0.1374 0.5
Leishmania major cathepsin L-like protease 0.0052 0 0.5
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0052 0 0.5
Leishmania major cathepsin L-like protease 0.0052 0 0.5
Loa Loa (eye worm) glutaminase 0.033 0.4493 0.4493
Brugia malayi Hemopexin family protein 0.016 0.1739 0.1739
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0052 0 0.5
Brugia malayi Matrixin family protein 0.0113 0.0977 0.0977
Leishmania major cysteine peptidase A (CPA) 0.0052 0 0.5
Leishmania major cathepsin L-like protease 0.0052 0 0.5
Loa Loa (eye worm) matrixin family protein 0.0273 0.3562 0.3562
Loa Loa (eye worm) hypothetical protein 0.0113 0.0977 0.0977
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0052 0 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0052 0 0.5
Onchocerca volvulus 0.0113 0.0977 0.3056
Plasmodium vivax vivapain-2 0.0052 0 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0052 0 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0052 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0113 0.0977 0.0977
Leishmania major cathepsin L-like protease 0.0052 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0137 0.1374 0.1374
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.041 0.5782 1
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0113 0.0977 0.2175
Leishmania major cathepsin L-like protease 0.0052 0 0.5
Leishmania major cathepsin L-like protease 0.0052 0 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.025 0.3197 1
Loa Loa (eye worm) hypothetical protein 0.0113 0.0977 0.0977
Loa Loa (eye worm) glutaminase 2 0.033 0.4493 0.4493
Schistosoma mansoni hypothetical protein 0.016 0.1739 0.3871
Mycobacterium ulcerans glutaminase 0.033 0.4493 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0052 0 0.5
Leishmania major cathepsin L-like protease 0.0052 0 0.5
Entamoeba histolytica cysteine proteinase, putative 0.0052 0 0.5
Brugia malayi Matrixin family protein 0.0113 0.0977 0.0977
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0137 0.1374 0.1374
Onchocerca volvulus 0.016 0.1739 0.5439
Trypanosoma cruzi cysteine peptidase, putative 0.0052 0 0.5
Leishmania major cathepsin L-like protease 0.0052 0 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0052 0 0.5
Loa Loa (eye worm) matrixin family protein 0.025 0.3197 0.3197
Brugia malayi Matrixin family protein 0.0113 0.0977 0.0977
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0052 0 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0052 0 0.5
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0137 0.1374 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0052 0 0.5
Brugia malayi glutaminase DH11.1 0.033 0.4493 0.4493
Brugia malayi Matrixin family protein 0.0113 0.0977 0.0977
Entamoeba histolytica cysteine protease, putative 0.0052 0 0.5
Plasmodium falciparum cysteine proteinase falcipain 3 0.0052 0 0.5
Trypanosoma cruzi cruzipain precursor, putative 0.0052 0 0.5
Onchocerca volvulus Matrilysin homolog 0.025 0.3197 1
Wolbachia endosymbiont of Brugia malayi extracellular metallopeptidase 0.0327 0.4444 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0052 0 0.5
Entamoeba histolytica cysteine proteinase, putative 0.0052 0 0.5
Brugia malayi Matrixin family protein 0.0273 0.3562 0.3562
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0052 0 0.5
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0671 1 1
Plasmodium vivax vivapain-2 0.0052 0 0.5
Trichomonas vaginalis glutaminase, putative 0.033 0.4493 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0052 0 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0052 0 0.5
Onchocerca volvulus Matrilysin homolog 0.0113 0.0977 0.3056
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.041 0.5782 1
Schistosoma mansoni glutaminase 0.033 0.4493 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 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) 25.929 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: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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