Detailed information for compound 1342775

Basic information

Technical information
  • TDR Targets ID: 1342775
  • Name: N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N -(2-methoxyethyl)-2-(2-methyl-2,3-dihydroindo l-1-yl)acetamide
  • MW: 429.513 | Formula: C22H31N5O4
  • H donors: 2 H acceptors: 3 LogP: 1.73 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCN(c1c(=O)[nH]c(=O)n(c1N)CCCC)C(=O)CN1C(C)Cc2c1cccc2
  • InChi: 1S/C22H31N5O4/c1-4-5-10-26-20(23)19(21(29)24-22(26)30)25(11-12-31-3)18(28)14-27-15(2)13-16-8-6-7-9-17(16)27/h6-9,15H,4-5,10-14,23H2,1-3H3,(H,24,29,30)
  • InChiKey: OFZCJBNIEPNVSY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(6-amino-1-butyl-2,4-dioxo-pyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2-methylindolin-1-yl)acetamide
  • N-(6-amino-1-butyl-2,4-dioxo-5-pyrimidinyl)-N-(2-methoxyethyl)-2-(2-methyl-1-indolinyl)acetamide
  • N-(6-amino-1-butyl-2,4-diketo-pyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2-methylindolin-1-yl)acetamide
  • N-(6-amino-1-butyl-2,4-dioxo-pyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2-methyl-2,3-dihydroindol-1-yl)ethanamide
  • MLS000877978
  • SMR000376952

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
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
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0646 0.3831 0.7686
Echinococcus granulosus microtubule associated protein 2 0.0833 0.4979 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.01 0.0078
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.1654 1 1
Brugia malayi Pre-SET motif family protein 0.0036 0.01 0.01
Leishmania major hypothetical protein, conserved 0.003 0.0066 0.0044
Loa Loa (eye worm) hypothetical protein 0.0036 0.01 0.0559
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0066 0.0044
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1654 1 1
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.4979 1
Brugia malayi Pre-SET motif family protein 0.0251 0.1418 0.1418
Leishmania major dihydroorotate dehydrogenase 0.1654 1 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.01 0.0035
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.01 0.0157
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.01 0.0078
Trichomonas vaginalis set domain proteins, putative 0.0286 0.163 0.422
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0022 0.0022
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0646 0.3831 1
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.1654 1 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.01 0.0157
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1654 1 1
Plasmodium falciparum dihydroorotate dehydrogenase 0.1654 1 1
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.1654 1 0.5
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0646 0.3831 0.7686
Schistosoma mansoni dihydroorotate dehydrogenase 0.1654 1 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0646 0.3831 0.7686
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.1654 1 0.5
Onchocerca volvulus 0.0286 0.163 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0646 0.3831 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.01 0.0157
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.1654 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0066 0.0313
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0646 0.3831 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.01 0.0078
Brugia malayi hypothetical protein 0.003 0.0066 0.0066
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0646 0.3831 0.3818
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0646 0.3831 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.1654 1 1
Giardia lamblia DINP protein human, muc B family 0.0023 0.0022 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.4979 0.4967
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0092 0.0141
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0646 0.3831 1
Brugia malayi Zinc finger, C2H2 type family protein 0.0646 0.3831 0.3831
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.1418 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.1654 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0066 0.0044
Plasmodium vivax SET domain protein, putative 0.0036 0.01 0.0035
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0646 0.3831 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.1654 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0646 0.3831 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0022 0.0022
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.01 0.0078
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0066 0.0044
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0646 0.3831 0.7686
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.1654 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 15.8489 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 19.9526 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) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 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 Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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