Detailed information for compound 1441576

Basic information

Technical information
  • TDR Targets ID: 1441576
  • Name: 6-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlo rophenyl)-1H-pyrimidine-2,4-dione
  • MW: 371.774 | Formula: C18H14ClN3O4
  • H donors: 2 H acceptors: 2 LogP: 2.9 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)n1c(=O)cc([nH]c1=O)NCc1ccc2c(c1)OCO2
  • InChi: 1S/C18H14ClN3O4/c19-12-2-4-13(5-3-12)22-17(23)8-16(21-18(22)24)20-9-11-1-6-14-15(7-11)26-10-25-14/h1-8,20H,9-10H2,(H,21,24)
  • InChiKey: UZZYYMHKNLWPCV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 6-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)uracil
  • 6-[(1,3-benzodioxol-5-ylmethyl)amino]-3-(4-chlorophenyl)pyrimidine-2,4(1H,3H)-dione
  • MLS000045877
  • SMR000028262
  • ZINC04004262

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania donovani mitochondrial DNA polymerase beta 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
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.009 0.1154 0.1154
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0389 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.0333 0.0333
Trypanosoma cruzi 20S proteasome subunit 0.0065 0.0393 0.0393
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.009 0.1154 0.1154
Plasmodium falciparum proteasome subunit beta type-1, putative 0.009 0.1154 0.0792
Plasmodium vivax proteasome subunit beta type-1, putative 0.009 0.1154 0.0792
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0389 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.9291 0.9291
Plasmodium falciparum proteasome subunit beta type-5 0.0389 1 1
Toxoplasma gondii proteasome subunit beta type 1, putative 0.009 0.1154 0.0951
Trypanosoma brucei proteasome subunit beta type-2, putative 0.0065 0.0393 0.0393
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.009 0.1154 0.0792
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.009 0.1154 0.0792
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.9291 0.9262
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.3596 0.3596
Loa Loa (eye worm) proteasome subunit beta type 1 0.009 0.1154 0.0792
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0389 1 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.6959 0.6835
Onchocerca volvulus 0.0286 0.6959 0.5
Echinococcus multilocularis proteasome (prosome, macropain) 0.0389 1 1
Echinococcus granulosus proteasome prosome macropain subunit beta 0.009 0.1154 0.0792
Toxoplasma gondii proteasome subunit beta type, putative 0.0389 1 1
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.009 0.1154 0.0792
Toxoplasma gondii proteasome subunit beta type 2, putative 0.0065 0.0393 0.0173
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0389 1 1
Trypanosoma brucei proteasome beta 6 subunit 0.009 0.1154 0.1154
Echinococcus granulosus proteasome prosome macropain 0.0389 1 1
Mycobacterium ulcerans proteasome PrcB 0.0389 1 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.3596 0.3334
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.9291 0.9291
Brugia malayi Pre-SET motif family protein 0.0251 0.593 0.5763
Giardia lamblia Proteasome subunit beta type 1 0.009 0.1154 0.0792
Leishmania major proteasome beta 5 subunit, putative 0.0389 1 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0389 1 1
Entamoeba histolytica proteasome subunit beta type 1, putative 0.009 0.1154 0.0792
Brugia malayi proteasome subunit beta type 1 0.009 0.1154 0.0792
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0389 1 0.5
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0389 1 1
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0389 1 1
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.009 0.1154 0.0792
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.9291 0.9291
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.593 0.5763
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0389 1 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0389 1 1
Plasmodium vivax proteasome subunit beta type-5, putative 0.0389 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.3596 0.3596
Trypanosoma cruzi proteasome subunit beta type-2, putative 0.0065 0.0393 0.0393

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.4467 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.8184 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 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) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 89.1251 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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