Detailed information for compound 1406328

Basic information

Technical information
  • TDR Targets ID: 1406328
  • Name: 1-[(3-bromophenyl)methyl]-4-(cyclopentylamino )pyrimidin-2-one
  • MW: 348.238 | Formula: C16H18BrN3O
  • H donors: 1 H acceptors: 1 LogP: 2.74 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cccc(c1)Cn1ccc(nc1=O)NC1CCCC1
  • InChi: 1S/C16H18BrN3O/c17-13-5-3-4-12(10-13)11-20-9-8-15(19-16(20)21)18-14-6-1-2-7-14/h3-5,8-10,14H,1-2,6-7,11H2,(H,18,19,21)
  • InChiKey: OYGDSQMZKMTLAX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[(3-bromophenyl)methyl]-4-(cyclopentylamino)-2-pyrimidinone
  • 1-(3-bromobenzyl)-4-(cyclopentylamino)pyrimidin-2-one
  • TimTec1_002408
  • ZINC00036953
  • 1-(3-bromobenzyl)-4-(cyclopentylamino)-2(1H)-pyrimidinone
  • MLS000064995
  • SMR000078333
  • ST032694
  • Oprea1_432062

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 lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
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
Trypanosoma cruzi aldo-keto reductase 0.004 0.5148 0.5
Echinococcus multilocularis aldo keto reductase 0.004 0.5148 0.8987
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.5657 0.5609
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.004 0.5148 0.8987
Entamoeba histolytica hypothetical protein 0.0043 0.5657 1
Trichomonas vaginalis aldo-keto reductase, putative 0.004 0.5148 1
Mycobacterium ulcerans hypothetical protein 0.004 0.5148 0.5
Brugia malayi NADH-dependent xylose reductase 0.004 0.5148 0.8926
Trypanosoma cruzi aldo/keto reductase, putative 0.004 0.5148 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.004 0.5148 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 0.102
Echinococcus granulosus aldo keto reductase family 1 member B4 0.004 0.5148 0.8987
Trichomonas vaginalis aldo/keto reductase, putative 0.004 0.5148 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.004 0.5148 0.8926
Onchocerca volvulus 0.004 0.5148 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.4393 0.7332
Onchocerca volvulus 0.004 0.5148 1
Loa Loa (eye worm) hypothetical protein 0.004 0.5148 1
Trichomonas vaginalis aldo-keto reductase, putative 0.004 0.5148 1
Trichomonas vaginalis aldo/keto reductase, putative 0.004 0.5148 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.5657 1
Plasmodium falciparum aldehyde reductase, putative 0.004 0.5148 0.5
Plasmodium vivax aldehyde reductase, putative 0.004 0.5148 0.5
Echinococcus multilocularis voltage gated potassium channel subunit 0.004 0.5148 0.8987
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.004 0.5148 0.8987
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 0.102
Trichomonas vaginalis aldo-keto reductase, putative 0.004 0.5148 1
Trichomonas vaginalis aldo-keto reductase, putative 0.004 0.5148 1
Trypanosoma brucei prostaglandin f synthase 0.004 0.5148 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0939 0.0607
Trichomonas vaginalis aldo-keto reductase, putative 0.004 0.5148 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.004 0.5148 0.5
Onchocerca volvulus 0.004 0.5148 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.5657 1
Schistosoma mansoni hypothetical protein 0.0043 0.5657 0.5609
Plasmodium falciparum aldo-keto reductase, putative 0.004 0.5148 0.5
Onchocerca volvulus 0.004 0.5148 1
Trichomonas vaginalis aldo-keto reductase, putative 0.004 0.5148 1
Mycobacterium leprae Possible oxidoreductase 0.004 0.5148 0.5
Onchocerca volvulus 0.004 0.5148 1
Trypanosoma brucei aldo/keto reductase, putative 0.004 0.5148 0.5
Echinococcus granulosus aldo keto reductase family 1, member B4 0.004 0.5148 0.8987
Echinococcus granulosus aldo keto reductase family 1 member B4 0.004 0.5148 0.8987
Echinococcus multilocularis aldo keto reductase 0.004 0.5148 0.8987
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.004 0.5148 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 0.102
Entamoeba histolytica hypothetical protein 0.0043 0.5657 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.004 0.5148 0.8926
Leishmania major aldo/keto reductase, putative,aldo/keto reductase family-like protein 0.004 0.5148 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.004 0.5148 0.8987
Schistosoma mansoni cpg binding protein 0.0037 0.4678 0.4619
Echinococcus granulosus aldo keto reductase 0.004 0.5148 0.8987
Echinococcus granulosus aldo keto reductase family 1 member B4 0.004 0.5148 0.8987
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 0.102
Trypanosoma cruzi aldo/keto reductase, putative 0.004 0.5148 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 0.102
Echinococcus multilocularis aldo keto reductase 0.004 0.5148 0.8987
Loa Loa (eye worm) oxidoreductase 0.004 0.5148 1
Echinococcus granulosus aldo keto reductase 0.004 0.5148 0.8987
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.004 0.5148 0.5
Loa Loa (eye worm) oxidoreductase 0.004 0.5148 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.004 0.5148 0.8987
Echinococcus granulosus hypothetical protein 0.004 0.5148 0.8987
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.004 0.5148 0.8987
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 0.102
Loa Loa (eye worm) oxidoreductase 0.004 0.5148 1
Loa Loa (eye worm) oxidoreductase 0.004 0.5148 1
Schistosoma mansoni pol-related 0.004 0.5148 0.5095
Leishmania major aldo-keto reductase-like protein 0.004 0.5148 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.5657 1
Trichomonas vaginalis aldo-keto reductase, putative 0.004 0.5148 1
Trichomonas vaginalis aldo/keto reductase, putative 0.004 0.5148 1
Trichomonas vaginalis aldo-keto reductase, putative 0.004 0.5148 1
Schistosoma mansoni aldo-keto reductase 0.004 0.5148 0.5095
Giardia lamblia Aldose reductase 0.004 0.5148 0.5
Echinococcus multilocularis aldo keto reductase 0.004 0.5148 0.8987
Trichomonas vaginalis aldo-keto reductase, putative 0.004 0.5148 1
Trichomonas vaginalis aldo-keto reductase, putative 0.004 0.5148 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.004 0.5148 0.8987
Trypanosoma brucei aldo-keto reductase, putative 0.004 0.5148 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.004 0.5148 0.8987
Trichomonas vaginalis helicase, putative 0.0008 0.0525 0.102
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0634 0.0531
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 0.102
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.004 0.5148 1
Mycobacterium tuberculosis Conserved protein 0.004 0.5148 0.5
Brugia malayi glutamate-cysteine ligase modifier subunit 0.004 0.5148 0.8926
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.004 0.5148 0.8987
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 0.102
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.004 0.5148 0.8987
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.004 0.5148 0.8926
Echinococcus granulosus voltage gated potassium channel subunit 0.004 0.5148 0.8987
Trichomonas vaginalis aldo-keto reductase, putative 0.004 0.5148 1
Trichomonas vaginalis alcohol dehydrogenase, putative 0.004 0.5148 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.004 0.5148 0.8987
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 0.102
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.004 0.5148 1
Mycobacterium tuberculosis Probable oxidoreductase 0.004 0.5148 0.5
Brugia malayi hypothetical protein 0.0043 0.5657 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 0.102
Entamoeba histolytica hypothetical protein 0.0043 0.5657 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.004 0.5148 0.5
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.004 0.5148 0.5
Mycobacterium ulcerans oxidoreductase 0.004 0.5148 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.004 0.5148 0.8926
Echinococcus granulosus aldo keto reductase 0.004 0.5148 0.8987
Trichomonas vaginalis conserved hypothetical protein 0.004 0.5148 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.004 0.5148 0.8987
Loa Loa (eye worm) oxidoreductase 0.004 0.5148 1
Schistosoma mansoni cpg binding protein 0.0037 0.4678 0.4619
Trichomonas vaginalis aldo-keto reductase, putative 0.004 0.5148 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.004 0.5148 0.8987
Leishmania major prostaglandin f synthase, putative 0.004 0.5148 0.5
Schistosoma mansoni potassium channel beta 0.004 0.5148 0.5095
Schistosoma mansoni aldo-keto reductase 0.004 0.5148 0.5095
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.004 0.5148 0.8987
Onchocerca volvulus 0.004 0.5148 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 0.102
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 0.102
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0525 0.102
Echinococcus granulosus cpg binding protein 0.0037 0.4678 0.8051
Echinococcus granulosus aldo keto reductase family 1 member B4 0.004 0.5148 0.8987
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.004 0.5148 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.004 0.5148 0.8987
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 0.102
Trichomonas vaginalis aldo-keto reductase, putative 0.004 0.5148 1
Giardia lamblia Aldose reductase 0.004 0.5148 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0939 0.0607
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.004 0.5148 0.8987
Trichomonas vaginalis aldo-keto reductase, putative 0.004 0.5148 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8867 1
Schistosoma mansoni cpg binding protein 0.0035 0.4393 0.4331
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 0.102
Echinococcus multilocularis cpg binding protein 0.0037 0.4678 0.8051
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0525 0.102
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 0.102
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4393 0.8206
Onchocerca volvulus 0.004 0.5148 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.004 0.5148 0.8987

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.3078 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 Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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