Detailed information for compound 1376556

Basic information

Technical information
  • TDR Targets ID: 1376556
  • Name: 7-[(3-bromophenyl)methyl]-8-(2-hydroxypropyla mino)-1,3-dimethylpurine-2,6-dione
  • MW: 422.276 | Formula: C17H20BrN5O3
  • H donors: 2 H acceptors: 4 LogP: 1.92 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CNc1nc2c(n1Cc1cccc(c1)Br)c(=O)n(c(=O)n2C)C)O
  • InChi: 1S/C17H20BrN5O3/c1-10(24)8-19-16-20-14-13(15(25)22(3)17(26)21(14)2)23(16)9-11-5-4-6-12(18)7-11/h4-7,10,24H,8-9H2,1-3H3,(H,19,20)
  • InChiKey: ZWNKVCOXSKCCIQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 7-[(3-bromophenyl)methyl]-8-(2-hydroxypropylamino)-1,3-dimethyl-purine-2,6-dione
  • 7-(3-bromobenzyl)-8-(2-hydroxypropylamino)-1,3-dimethyl-xanthine
  • BAS 02224472
  • STOCK1S-11866
  • 7-(3-Bromo-benzyl)-8-(2-hydroxy-propylamino)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
  • MLS000031394
  • SMR000011157
  • Oprea1_787360
  • Oprea1_305430

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens mitogen-activated protein kinase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.1033 0.2111 1
Loa Loa (eye worm) hypothetical protein 0.4731 1 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.1033 0.2111 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0062 0.0039 0.0327
Loa Loa (eye worm) hypothetical protein 0.4731 1 1
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.1033 0.2111 0.2111
Trypanosoma cruzi serine carboxypeptidase S28, putative 0.1033 0.2111 1
Brugia malayi hypothetical protein 0.0286 0.0517 0.0517
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.1033 0.2111 1
Echinococcus granulosus geminin 0.0205 0.0344 0.0344
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.0317 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.0517 0.0517
Giardia lamblia Thymus-specific serine protease precursor 0.1033 0.2111 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.1033 0.2111 1
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.4731 1 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0062 0.0039 0.0104
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.1033 0.2111 0.2111
Trypanosoma cruzi putative prolyl carboxypeptidase, putative 0.1033 0.2111 1
Trichomonas vaginalis lysosomal pro-X carboxypeptidase, putative 0.1033 0.2111 1
Trypanosoma cruzi serine carboxypeptidase S28, putative 0.1033 0.2111 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.0041 0.0114
Giardia lamblia Serine peptidase, putative 0.1033 0.2111 1
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.1033 0.2111 1
Trichomonas vaginalis prolylcarboxypeptidase, putative 0.1033 0.2111 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.0685 0.3193
Echinococcus multilocularis mitogen activated protein kinase 0.0062 0.0039 0.0039
Echinococcus granulosus mitogen activated protein kinase 0.0062 0.0039 0.0039
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0062 0.0039 0.0028
Echinococcus multilocularis geminin 0.0205 0.0344 0.0344
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0062 0.0039 0.0104
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.1033 0.2111 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.1033 0.2111 1
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.1033 0.2111 0.2111
Schistosoma mansoni lysosomal Pro-Xaa carboxypeptidase (S28 family) 0.4731 1 1
Toxoplasma gondii serine carboxypeptidase s28 protein 0.1033 0.2111 1
Schistosoma mansoni hypothetical protein 0.0058 0.0032 0.0032
Loa Loa (eye worm) hypothetical protein 0.0286 0.0517 0.048
Schistosoma mansoni hypothetical protein 0.0205 0.0344 0.0344
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.1033 0.2111 1
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.0685 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.0517 0.0517
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.1033 0.2111 1
Onchocerca volvulus 0.1033 0.2111 1
Trichomonas vaginalis prolylcarboxypeptidase, putative 0.1033 0.2111 1
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.1033 0.2111 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.1033 0.2111 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0062 0.0039 0.0039
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.1033 0.2111 1
Trypanosoma brucei protein kinase, putative 0.0062 0.0039 0.0327
Brugia malayi MAP kinase sur-1 0.0062 0.0039 0.0039
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.1033 0.2111 1
Schistosoma mansoni survival motor neuron protein 0.0058 0.0032 0.0032
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.0685 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.1033 0.2111 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.0276 0.1236
Brugia malayi Serine protease Z688.6 precursor 0.1033 0.2111 0.2111
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.0039 0.0104
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.0276 0.3664
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.4731 1 1
Loa Loa (eye worm) hypothetical protein 0.4731 1 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.0276 0.3871
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.0039 0.0039
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.0039 0.0104
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.1033 0.2111 1
Schistosoma mansoni hypothetical protein 0.0205 0.0344 0.0344
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.0685 0.3193
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0032 0.0032
Loa Loa (eye worm) hypothetical protein 0.1033 0.2111 0.208
Trichomonas vaginalis conserved hypothetical protein 0.1033 0.2111 1
Brugia malayi Serine protease Z688.6 precursor 0.1033 0.2111 0.2111
Trichomonas vaginalis conserved hypothetical protein 0.1033 0.2111 1
Mycobacterium ulcerans hypothetical protein 0.0192 0.0317 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.0062 0.0039 0.0039

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5131 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) = 7.0795 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 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) 16.3601 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) 29.081 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) 35.4813 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 112.2018 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

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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