Detailed information for compound 1309321

Basic information

Technical information
  • TDR Targets ID: 1309321
  • Name: 6,7-dimethoxy-4-(phenylmethylamino)-1H-quinaz oline-2-thione
  • MW: 327.401 | Formula: C17H17N3O2S
  • H donors: 1 H acceptors: 2 LogP: 3.78 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2c(NCc3ccccc3)nc(nc2cc1OC)S
  • InChi: 1S/C17H17N3O2S/c1-21-14-8-12-13(9-15(14)22-2)19-17(23)20-16(12)18-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H2,18,19,20,23)
  • InChiKey: DEBWVORDTLHSRD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(benzylamino)-6,7-dimethoxy-1H-quinazoline-2-thione
  • EU-0026171

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma 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
Schistosoma mansoni hypothetical protein 0.0832 1 1
Brugia malayi Carboxylesterase family protein 0.0304 0.2638 1
Brugia malayi Carboxylesterase family protein 0.0304 0.2638 1
Echinococcus multilocularis acetylcholinesterase 0.0304 0.2638 0.2454
Echinococcus multilocularis small conductance calcium activated potassium 0.0832 1 1
Loa Loa (eye worm) hypothetical protein 0.0304 0.2638 0.2638
Loa Loa (eye worm) choline/ethanolamine kinase 0.0132 0.0244 0.0244
Loa Loa (eye worm) hypothetical protein 0.0304 0.2638 0.2638
Echinococcus granulosus acetylcholinesterase 0.0304 0.2638 0.2454
Echinococcus granulosus carboxylesterase 5A 0.0304 0.2638 0.2454
Loa Loa (eye worm) hypothetical protein 0.0832 1 1
Echinococcus multilocularis acetylcholinesterase 0.0304 0.2638 0.2454
Schistosoma mansoni calcium-activated potassium channel 0.0832 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0304 0.2638 0.2454
Loa Loa (eye worm) hypothetical protein 0.036 0.3419 0.3419
Loa Loa (eye worm) carboxylesterase 0.0304 0.2638 0.2638
Plasmodium falciparum choline kinase 0.0132 0.0244 0.5
Echinococcus granulosus acetylcholinesterase 0.0304 0.2638 0.2454
Schistosoma mansoni calcium-activated potassium channel 0.0682 0.7918 0.7171
Loa Loa (eye worm) hypothetical protein 0.0323 0.2904 0.2904
Plasmodium vivax choline kinase, putative 0.0132 0.0244 0.5
Toxoplasma gondii phosphotransferase enzyme family protein 0.0132 0.0244 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0304 0.2638 0.2638

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5221 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) = 7.0795 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 28.1838 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 316.2278 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] ChEMBL. No reference
Potency (functional) = 446.6836 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

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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