Detailed information for compound 1381993

Basic information

Technical information
  • TDR Targets ID: 1381993
  • Name: 3,6-dimethyl-1-[5-(3-nitrophenoxy)pentyl]pyri midine-2,4-dione
  • MW: 347.366 | Formula: C17H21N3O5
  • H donors: 0 H acceptors: 4 LogP: 2.33 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(=O)n(c(=O)n1CCCCCOc1cccc(c1)[N+](=O)[O-])C
  • InChi: 1S/C17H21N3O5/c1-13-11-16(21)18(2)17(22)19(13)9-4-3-5-10-25-15-8-6-7-14(12-15)20(23)24/h6-8,11-12H,3-5,9-10H2,1-2H3
  • InChiKey: HQJWXRQCQJFKLK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3,6-dimethyl-1-[5-(3-nitrophenoxy)pentyl]pyrimidine-2,4-quinone
  • MLS000556180
  • SMR000176448
  • EU-0037145
  • ZINC02381333
  • 3,6-Dimethyl-1-[5-(3-nitro-phenoxy)-pentyl]-1H-pyrimidine-2,4-dione
  • BAS 01067234

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
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
Mycobacterium ulcerans lipase LipD 0.0036 0.0186 0.5
Onchocerca volvulus 0.0083 0.1374 0.1211
Loa Loa (eye worm) hypothetical protein 0.0233 0.5137 0.5223
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0054 0.0626 0.0636
Loa Loa (eye worm) adenylyl cyclase 3 0.0154 0.3147 0.3199
Schistosoma mansoni intermediate filament proteins 0.0054 0.0626 0.3826
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0572 0.1113
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0473 0.0921
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0186 0.5
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0186 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0186 0.0189
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0572 0.0581
Loa Loa (eye worm) hypothetical protein 0.0054 0.0626 0.0636
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0186 0.5
Echinococcus multilocularis L aminoadipate semialdehyde 0.0083 0.1374 0.1592
Echinococcus multilocularis tumor protein p63 0.0333 0.765 1
Loa Loa (eye worm) hypothetical protein 0.018 0.3813 0.3877
Echinococcus granulosus survival motor neuron protein 1 0.0233 0.5137 0.6633
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0186 0.5
Echinococcus granulosus lamin dm0 0.0054 0.0626 0.059
Echinococcus multilocularis lamin 0.0054 0.0626 0.059
Brugia malayi beta-lactamase family protein 0.0036 0.0186 0.0361
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0186 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0186 0.5
Brugia malayi intermediate filament protein 0.0054 0.0626 0.1218
Leishmania major hypothetical protein, conserved 0.0036 0.0186 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0233 0.5137 0.6633
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0083 0.1374 0.2675
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0162 0.0316
Loa Loa (eye worm) hypothetical protein 0.0036 0.0186 0.0189
Onchocerca volvulus Adenylate cyclase type 2 homolog 0.0154 0.3147 0.3017
Toxoplasma gondii ABC1 family protein 0.0036 0.0186 0.5
Mycobacterium ulcerans hypothetical protein 0.0036 0.0186 0.5
Echinococcus multilocularis musashi 0.0054 0.0626 0.059
Echinococcus multilocularis muscleblind protein 1 0.018 0.3813 0.4859
Loa Loa (eye worm) hypothetical protein 0.0036 0.0186 0.0189
Onchocerca volvulus 0.0054 0.0626 0.0449
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0231 0.5078 1
Schistosoma mansoni lamin 0.0054 0.0626 0.3826
Loa Loa (eye worm) beta-lactamase 0.0036 0.0186 0.0189
Brugia malayi beta-lactamase 0.0036 0.0186 0.0361
Mycobacterium ulcerans beta-lactamase 0.0036 0.0186 0.5
Brugia malayi Adenylyl cyclase protein 0.0154 0.3147 0.6126
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0083 0.1374 1
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0186 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0186 0.0189
Echinococcus granulosus adenylate cyclase 9 0.0154 0.3147 0.3967
Echinococcus multilocularis adenylate cyclase 9 0.0154 0.3147 0.3967
Trichomonas vaginalis esterase, putative 0.0036 0.0186 0.5
Echinococcus multilocularis lamin dm0 0.0054 0.0626 0.059
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0186 0.0192
Loa Loa (eye worm) hypothetical protein 0.0051 0.0572 0.0581
Onchocerca volvulus 0.0154 0.3147 0.3017
Onchocerca volvulus 0.0049 0.0503 0.0324
Echinococcus granulosus muscleblind protein 0.018 0.3813 0.4859
Brugia malayi Intermediate filament tail domain containing protein 0.0054 0.0626 0.1218
Loa Loa (eye worm) hypothetical protein 0.0035 0.0162 0.0165
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0186 0.0192
Loa Loa (eye worm) hypothetical protein 0.0053 0.0601 0.0611
Echinococcus granulosus L aminoadipate semialdehyde 0.0083 0.1374 0.1592
Echinococcus granulosus tumor protein p63 0.0333 0.765 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.1374 0.1397
Loa Loa (eye worm) hypothetical protein 0.0154 0.3147 0.3199
Echinococcus multilocularis muscleblind protein 0.018 0.3813 0.4859
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0572 0.1113
Brugia malayi beta-lactamase family protein 0.0036 0.0186 0.0361
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0186 0.0361
Schistosoma mansoni cellular tumor antigen P53 0.0049 0.0503 0.2814
Echinococcus granulosus lamin 0.0054 0.0626 0.059
Loa Loa (eye worm) intermediate filament protein 0.0054 0.0626 0.0636
Onchocerca volvulus 0.0054 0.0626 0.0449
Brugia malayi Muscleblind-like protein 0.018 0.3813 0.7422
Loa Loa (eye worm) hypothetical protein 0.0036 0.0186 0.0189
Schistosoma mansoni lamin 0.0054 0.0626 0.3826
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0186 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0503 0.0512
Mycobacterium leprae Probable lipase LipE 0.0036 0.0186 0.5
Loa Loa (eye worm) hypothetical protein 0.018 0.3813 0.3877
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0186 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0186 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0186 0.0189
Schistosoma mansoni survival motor neuron protein 0.0048 0.0473 0.2563
Loa Loa (eye worm) hypothetical protein 0.042 0.9835 1
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0186 0.5
Schistosoma mansoni hypothetical protein 0.0048 0.0473 0.2563
Brugia malayi hypothetical protein 0.0233 0.5137 1
Onchocerca volvulus 0.0048 0.0473 0.0293
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0186 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0186 0.0189
Echinococcus granulosus intermediate filament protein 0.0054 0.0626 0.059
Onchocerca volvulus 0.0147 0.2982 0.285

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10.4179 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 (binding) 17.7828 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 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: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) 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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