Detailed information for compound 1530840

Basic information

Technical information
  • TDR Targets ID: 1530840
  • Name: 4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfa nyl]quinazoline
  • MW: 339.411 | Formula: C18H17N3O2S
  • H donors: 0 H acceptors: 4 LogP: 4.84 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(C)c2c(c1)c(C)nc(n2)SCc1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C18H17N3O2S/c1-11-8-12(2)17-16(9-11)13(3)19-18(20-17)24-10-14-4-6-15(7-5-14)21(22)23/h4-9H,10H2,1-3H3
  • InChiKey: AEMGPSGMTWMFSS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4,6,8-trimethyl-2-[(4-nitrophenyl)methylthio]quinazoline
  • 4,6,8-trimethyl-2-[(4-nitrobenzyl)thio]quinazoline
  • MLS000576260
  • SMR000197900
  • ZINC00476964
  • STK110636

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 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
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.1149 0.0328
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.1149 0.0328
Loa Loa (eye worm) hypothetical protein 0.005 0.8775 0.8775
Mycobacterium ulcerans DNA polymerase IV 0.0021 0.1149 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.089 0.1012
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.5371 0.5371
Echinococcus multilocularis dna polymerase kappa 0.0021 0.1149 0.1306
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.089 0.5
Schistosoma mansoni ap endonuclease 0.002 0.089 0.1012
Trichomonas vaginalis DNA polymerase eta, putative 0.0021 0.1149 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.7089 0.8061
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.1149 0.0328
Echinococcus granulosus dna polymerase eta 0.005 0.8775 0.9978
Schistosoma mansoni ap endonuclease 0.002 0.089 0.1012
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.8794 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.1149 0.0328
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.1149 0.0328
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.1149 0.0328
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.1149 0.0328
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 1 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0021 0.1149 0.1149
Schistosoma mansoni hypothetical protein 0.0037 0.5371 0.6108
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.1149 0.0328
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.089 0.089
Entamoeba histolytica hypothetical protein 0.0043 0.7089 1
Schistosoma mansoni DNA polymerase eta 0.005 0.8775 0.9978
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.8794 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0021 0.1149 0.1306
Trypanosoma cruzi DNA polymerase eta, putative 0.0035 0.4791 0.4947
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.1149 0.0328
Entamoeba histolytica deoxycytidyl transferase, putative 0.0021 0.1149 0.0417
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.089 0.5
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0021 0.1149 0.1306
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.1149 0.0328
Leishmania major DNA polymerase kappa, putative 0.0021 0.1149 0.0328
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.8794 1
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.1149 0.0328
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0021 0.1149 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.8794 0.8794
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.8794 0.8794
Trypanosoma brucei unspecified product 0.0021 0.1149 0.0328
Leishmania major DNA polymerase eta, putative 0.0035 0.4791 0.4947
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0021 0.1149 1
Schistosoma mansoni hypothetical protein 0.0043 0.7089 0.8061
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.7089 0.8061
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.1149 0.0328
Mycobacterium tuberculosis Conserved hypothetical protein 0.0021 0.1149 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.7089 0.8061
Entamoeba histolytica hypothetical protein 0.0043 0.7089 1
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.1149 0.1149
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.8794 1
Entamoeba histolytica hypothetical protein 0.0043 0.7089 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.1149 0.0328
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.089 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.089 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.8794 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0035 0.4791 1
Entamoeba histolytica hypothetical protein 0.0043 0.7089 1
Trypanosoma brucei DNA polymerase eta, putative 0.005 0.8775 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.089 0.089
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.8794 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0021 0.1149 0.1306
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.1149 0.0328
Mycobacterium ulcerans DNA polymerase IV 0.0021 0.1149 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0021 0.1149 0.0328
Brugia malayi hypothetical protein 0.0043 0.7089 0.7089
Giardia lamblia DINP protein human, muc B family 0.0021 0.1149 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.1149 0.0328
Loa Loa (eye worm) hypothetical protein 0.0054 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.1149 0.0328
Echinococcus multilocularis dna polymerase eta 0.005 0.8775 0.9978
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.8794 1
Echinococcus granulosus dna polymerase kappa 0.0021 0.1149 0.1306
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.089 0.1012
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0021 0.1149 0.1306
Leishmania major DNA polymerase eta, putative 0.005 0.8775 1
Trypanosoma cruzi DNA polymerase eta, putative 0.005 0.8775 1
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.1149 0.0328
Brugia malayi ImpB/MucB/SamB family protein 0.005 0.8775 0.8775
Loa Loa (eye worm) hypothetical protein 0.0037 0.5371 0.5371

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.206 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) 13.1154 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 (functional) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.