Detailed information for compound 1426312

Basic information

Technical information
  • TDR Targets ID: 1426312
  • Name: 4,6-dimethyl-2-[(3-nitrophenyl)methylsulfanyl ]quinazoline
  • MW: 325.385 | Formula: C17H15N3O2S
  • H donors: 0 H acceptors: 4 LogP: 4.47 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc2c(c1)c(C)nc(n2)SCc1cccc(c1)[N+](=O)[O-]
  • InChi: 1S/C17H15N3O2S/c1-11-6-7-16-15(8-11)12(2)18-17(19-16)23-10-13-4-3-5-14(9-13)20(21)22/h3-9H,10H2,1-2H3
  • InChiKey: UGQWBNVAYOBOCC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4,6-dimethyl-2-[(3-nitrophenyl)methylthio]quinazoline
  • 4,6-dimethyl-2-[(3-nitrobenzyl)thio]quinazoline
  • ZINC00456594
  • STK068710
  • MLS000574034
  • SMR000195622

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
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
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like 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 microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus tar DNA binding protein 0.0325 0.3655 0.3264
Loa Loa (eye worm) hypothetical protein 0.025 0.2712 0.7253
Loa Loa (eye worm) hypothetical protein 0.0171 0.1726 0.4379
Brugia malayi RNA binding protein 0.0325 0.3655 1
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Schistosoma mansoni tar DNA-binding protein 0.0325 0.3655 0.3264
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.0223 0.5
Schistosoma mansoni hypothetical protein 0.0171 0.1726 0.1215
Loa Loa (eye worm) transcription factor SMAD2 0.0234 0.252 0.6692
Brugia malayi Latrophilin receptor protein 2 0.0079 0.0581 0.159
Plasmodium falciparum ataxin-2 like protein, putative 0.005 0.0223 0.5
Echinococcus multilocularis tar DNA binding protein 0.0325 0.3655 0.3264
Brugia malayi latrophilin 2 splice variant baaae 0.0171 0.1726 0.4721
Toxoplasma gondii LsmAD domain-containing protein 0.005 0.0223 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.005 0.0223 0.5
Echinococcus granulosus muscleblind protein 0.018 0.1847 0.1344
Brugia malayi RNA recognition motif domain containing protein 0.0325 0.3655 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.025 0.2712 0.742
Loa Loa (eye worm) RNA binding protein 0.0325 0.3655 1
Plasmodium vivax ataxin-2 like protein, putative 0.005 0.0223 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0079 0.0581 0.159
Echinococcus multilocularis muscleblind protein 0.018 0.1847 0.1344
Loa Loa (eye worm) hypothetical protein 0.018 0.1847 0.4732
Schistosoma mansoni tar DNA-binding protein 0.0325 0.3655 0.3264
Echinococcus multilocularis muscleblind protein 1 0.018 0.1847 0.1344
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0325 0.3655 1
Loa Loa (eye worm) TAR-binding protein 0.0325 0.3655 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.025 0.2712 0.742
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.0223 0.5
Brugia malayi TAR-binding protein 0.0325 0.3655 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0079 0.0581 0.1044
Brugia malayi Muscleblind-like protein 0.018 0.1847 0.5053
Brugia malayi hypothetical protein 0.005 0.0223 0.0609
Schistosoma mansoni tar DNA-binding protein 0.0325 0.3655 0.3264
Leishmania major hypothetical protein, conserved 0.005 0.0223 0.5
Schistosoma mansoni tar DNA-binding protein 0.0325 0.3655 0.3264
Schistosoma mansoni tar DNA-binding protein 0.0325 0.3655 0.3264
Trypanosoma brucei PAB1-binding protein , putative 0.005 0.0223 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.025 0.2712 0.7253
Loa Loa (eye worm) hypothetical protein 0.018 0.1847 0.4732
Loa Loa (eye worm) MH2 domain-containing protein 0.0234 0.252 0.6692
Brugia malayi MH2 domain containing protein 0.0234 0.252 0.6893
Loa Loa (eye worm) hypothetical protein 0.0079 0.0581 0.1044

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0033 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) 0.0522 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) 0.8913 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (binding) = 19.9526 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) 25.929 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
Potency (functional) 100 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

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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