Detailed information for compound 1544882

Basic information

Technical information
  • TDR Targets ID: 1544882
  • Name: (2,6-dichloropyridin-4-yl)-(6,7-dimethoxy-3,4 -dihydro-1H-isoquinolin-2-yl)methanone
  • MW: 367.227 | Formula: C17H16Cl2N2O3
  • H donors: 0 H acceptors: 2 LogP: 3.71 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1cc(Cl)nc(c1)Cl
  • InChi: 1S/C17H16Cl2N2O3/c1-23-13-5-10-3-4-21(9-12(10)6-14(13)24-2)17(22)11-7-15(18)20-16(19)8-11/h5-8H,3-4,9H2,1-2H3
  • InChiKey: NSZZPYGZDFZPKX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2,6-dichloro-4-pyridyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
  • ZINC05351751

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
Echinococcus granulosus cpg binding protein 0.0071 0.05 0.1155
Entamoeba histolytica DNA (cytosine-5)-methyltransferase, putative 0.0088 0.0802 1
Brugia malayi CXXC zinc finger family protein 0.0071 0.05 0.05
Echinococcus granulosus DNA methyltransferase 2, putative 0.0088 0.0802 0.1852
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.0082 0.0694 0.4781
Onchocerca volvulus 0.0082 0.0694 1
Schistosoma mansoni histone J3 methyltransferase 0.0123 0.1451 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0071 0.05 0.0191
Toxoplasma gondii C-5 cytosine-specific DNA methylase superfamily protein 0.0088 0.0802 0.2259
Trypanosoma brucei cytosine-specific DNA methylase, putative 0.0088 0.0802 0.5
Echinococcus multilocularis histone h3 methyltransferase 0.0123 0.1451 1
Schistosoma mansoni cpg binding protein 0.0071 0.05 0.3449
Schistosoma mansoni cpg binding protein 0.0071 0.05 0.3449
Toxoplasma gondii DNA methyltransferase 2, putative 0.0088 0.0802 0.2259
Echinococcus multilocularis disco interacting protein 2 0.0082 0.0694 0.4781
Echinococcus granulosus disco interacting protein 2 0.0082 0.0694 0.1601
Plasmodium vivax DNA (cytosine-5)-methyltransferase, putative 0.0088 0.0802 1
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0593 1 1
Echinococcus granulosus protein arginine N methyltransferase 5 0.0061 0.0316 0.0729
Brugia malayi Disco-interacting protein 2 homolog 0.0082 0.0694 0.0694
Echinococcus multilocularis protein arginine N methyltransferase 5 0.0061 0.0316 0.2177
Schistosoma mansoni cpg binding protein 0.0071 0.05 0.3449
Loa Loa (eye worm) hypothetical protein 0.0593 1 1
Entamoeba histolytica Skb1 methyltransferase, putative 0.0061 0.0316 0.3936
Schistosoma mansoni shk1 kinase-binding protein 0.0061 0.0316 0.2177
Leishmania major modification methylase-like protein 0.0088 0.0802 0.5
Loa Loa (eye worm) hypothetical protein 0.0082 0.0694 0.039
Loa Loa (eye worm) hypothetical protein 0.0123 0.1451 0.1172
Brugia malayi Skb1 methyltransferase family protein 0.0061 0.0316 0.0316
Toxoplasma gondii hypothetical protein 0.0179 0.247 1
Echinococcus multilocularis cpg binding protein 0.0071 0.05 0.3449
Schistosoma mansoni DNA (cytosine-5)-methyltransferase 0.0088 0.0802 0.5531
Echinococcus multilocularis DNA methyltransferase 2, putative 0.0088 0.0802 0.5531
Plasmodium falciparum DNA (cytosine-5)-methyltransferase 0.0088 0.0802 0.2259
Brugia malayi Histone-lysine N-methyltransferase, H3 lysine-79 specific 0.0123 0.1451 0.1451
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0179 0.247 1
Echinococcus granulosus probable protein arginine n-methyltransferase 0.0281 0.4333 1
Echinococcus granulosus histone h3 methyltransferase 0.0123 0.1451 0.3348
Loa Loa (eye worm) hypothetical protein 0.0593 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.6109 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) 9.285 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) 9.285 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) 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

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.