Detailed information for compound 1451818

Basic information

Technical information
  • TDR Targets ID: 1451818
  • Name: 6-amino-1,3-dimethyl-5-[2-[4-oxo-3-(phenylmet hyl)quinazolin-2-yl]sulfanylacetyl]pyrimidine -2,4-dione
  • MW: 463.509 | Formula: C23H21N5O4S
  • H donors: 1 H acceptors: 4 LogP: 2.48 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1n(Cc2ccccc2)c(SCC(=O)c2c(N)n(C)c(=O)n(c2=O)C)nc2c1cccc2
  • InChi: 1S/C23H21N5O4S/c1-26-19(24)18(21(31)27(2)23(26)32)17(29)13-33-22-25-16-11-7-6-10-15(16)20(30)28(22)12-14-8-4-3-5-9-14/h3-11H,12-13,24H2,1-2H3
  • InChiKey: IZAAKMGZXUPGIS-UHFFFAOYSA-N  

Network

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Synonyms

  • 6-amino-1,3-dimethyl-5-[1-oxo-2-[[4-oxo-3-(phenylmethyl)-2-quinazolinyl]thio]ethyl]pyrimidine-2,4-dione
  • 6-amino-5-[2-[[3-(benzyl)-4-keto-quinazolin-2-yl]thio]acetyl]-1,3-dimethyl-pyrimidine-2,4-quinone
  • 6-amino-1,3-dimethyl-5-[2-[4-oxo-3-(phenylmethyl)quinazolin-2-yl]sulfanylethanoyl]pyrimidine-2,4-dione
  • MLS001018961
  • SMR000363351

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 polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens relaxin/insulin-like family peptide receptor 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Onchocerca volvulus 0.0006 0 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.4656 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.4656 1
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.4656 1
Onchocerca volvulus 0.0006 0 0.5
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.4656 0.4656
Onchocerca volvulus 0.0006 0 0.5
Echinococcus granulosus dna polymerase eta 0.0023 0.4656 0.4656
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.4656 1
Giardia lamblia DINP protein human, muc B family 0.0023 0.4656 1
Entamoeba histolytica hypothetical protein 0.0043 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.2736 0.55
Entamoeba histolytica hypothetical protein 0.0043 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.4656 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.4656 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.4656 0.4656
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.4656 0.4656
Onchocerca volvulus Terribly reduced optic lobes homolog 0.0006 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.2736 0.55
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.4656 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.4656 1
Plasmodium vivax DNA repair protein REV1, putative 0.0007 0.0391 0.5
Schistosoma mansoni hypothetical protein 0.0043 1 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.4656 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.4656 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.4656 0.5
Plasmodium falciparum DNA repair protein REV1, putative 0.0007 0.0391 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.4656 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.4656 1
Echinococcus granulosus dna polymerase kappa 0.0023 0.4656 0.4656
Loa Loa (eye worm) hypothetical protein 0.0007 0.0391 0.084
Schistosoma mansoni DNA polymerase eta 0.0023 0.4656 0.4656
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 1 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.4656 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.4656 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.2736 0.55
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0007 0.0391 0.5
Echinococcus multilocularis dna polymerase eta 0.0023 0.4656 0.4656
Leishmania major DNA polymerase kappa, putative 0.0023 0.4656 1
Schistosoma mansoni DNA polymerase IV / kappa 0.0007 0.0391 0.0391
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.4656 1
Brugia malayi polk-prov protein 0.0007 0.0391 0.0391
Entamoeba histolytica hypothetical protein 0.0043 1 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.4656 0.4656
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.4656 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.4656 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.4656 1
Onchocerca volvulus 0.0006 0 0.5
Onchocerca volvulus Basement membrane proteoglycan homolog 0.0006 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.4656 1
Echinococcus multilocularis dna polymerase kappa 0.0023 0.4656 0.4656
Trypanosoma brucei unspecified product 0.0016 0.2736 0.55
Trypanosoma brucei unspecified product 0.0016 0.2736 0.55
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.4656 1
Onchocerca volvulus 0.0006 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.4656 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0007 0.0391 0.5
Leishmania major DNA polymerase eta, putative 0.0023 0.4656 1
Trypanosoma brucei unspecified product 0.0023 0.4656 1
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0007 0.0391 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.4656 1
Onchocerca volvulus Arrow homolog 0.0006 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.4656 1
Onchocerca volvulus 0.0006 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.4656 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.4656 0.4656
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.4656 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.4656 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.4656 0.4656
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.4656 1
Entamoeba histolytica hypothetical protein 0.0043 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1042 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 4.1095 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) 4.4668 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (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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