Detailed information for compound 968874

Basic information

Technical information
  • TDR Targets ID: 968874
  • Name: (1R,3S)-7-(1-hydroxy-8-methoxy-3-methylnaphth alen-2-yl)-8-methoxy-1,2,3-trimethyl-3,4-dihy dro-1H-isoquinolin-6-ol
  • MW: 407.502 | Formula: C25H29NO4
  • H donors: 2 H acceptors: 2 LogP: 5.1 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c2c(C[C@@H](N([C@@H]2C)C)C)cc(c1c1c(C)cc2c(c1O)c(OC)ccc2)O
  • InChi: 1S/C25H29NO4/c1-13-10-16-8-7-9-19(29-5)22(16)24(28)20(13)23-18(27)12-17-11-14(2)26(4)15(3)21(17)25(23)30-6/h7-10,12,14-15,27-28H,11H2,1-6H3/t14-,15+/m0/s1
  • InChiKey: UKOYLRKCEGOLOJ-LSDHHAIUSA-N  

Network

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Synonyms

  • (1R,3S)-7-(1-hydroxy-8-methoxy-3-methyl-2-naphthyl)-8-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-6-ol
  • (1R,3S)-7-(1-hydroxy-8-methoxy-3-methyl-naphthalen-2-yl)-8-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-6-ol

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.00315358 0.000907411 1
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.00206619 0.0000447773 0.0000401411
Mycobacterium ulcerans DNA topoisomerase I 0.00315358 0.000907411 0.213986
Trypanosoma cruzi hypothetical protein, conserved 0.00953613 0.00597073 0.00801563
Leishmania major hypothetical protein, conserved 0.00953613 0.00597073 0.00801563
Schistosoma mansoni DNA topoisomerase type I 0.940249 0.744312 0.744311
Leishmania major hypothetical protein, conserved 0.00953613 0.00597073 0.00801563
Trypanosoma brucei membrane transporter protein, putative 0.00953613 0.00597073 0.00801563
Schistosoma mansoni prokaryotic DNA topoisomerase 0.00315358 0.000907411 0.000902779
Trypanosoma brucei DNA topoisomerase type IB small subunit 0.421495 0.332781 0.447095
Toxoplasma gondii DNA topoisomerase family protein 0.00315358 0.000907411 0.000902779
Echinococcus granulosus DNA topoisomerase 3 alpha 0.00315358 0.000907411 0.000902779
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.00262487 0.000487984 0.000649392
Loa Loa (eye worm) DNA topoisomerase III 0.00315358 0.000907411 0.000862673
Onchocerca volvulus 0.00257518 0.000448557 0.0966277
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.00262487 0.000487984 0.000649392
Wolbachia endosymbiont of Brugia malayi topoisomerase IA, TopA 0.00315358 0.000907411 0.5
Schistosoma mansoni DNA topoisomerase type I 1.26256 1 1
Chlamydia trachomatis DNA topoisomerase I 0.00315358 0.000907411 1
Leishmania major DNA topoisomerase 1A 0.00315358 0.000907411 0.00121291
Plasmodium vivax topoisomerase I, putative 1.26256 1 1
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0238617 0.0173353 0.0172913
Leishmania major protein kinase, putative 0.00262487 0.000487984 0.000649392
Giardia lamblia DNA topoisomerase III 0.00206619 0.0000447773 0.0493462
Trypanosoma brucei MATE efflux family protein, putative 0.00953613 0.00597073 0.00801563
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.00257518 0.000448557 0.000403798
Echinococcus multilocularis rho GTPase activating protein 20 0.00315358 0.000907411 0.000902779
Trypanosoma cruzi DNA topoisomerase III, putative 0.00206619 0.0000447773 0.0000539306
Plasmodium falciparum DNA topoisomerase 3, putative 0.00315358 0.000907411 0.000902779
Trypanosoma brucei DNA topoisomerase IA, putative 0.00315358 0.000907411 0.00121291
Trypanosoma cruzi hypothetical protein, conserved 0.00953613 0.00597073 0.00801563
Plasmodium falciparum topoisomerase I 1.26256 1 1
Brugia malayi DNA topoisomerase III 0.00315358 0.000907411 0.000862673
Trypanosoma cruzi DNA topoisomerase type IB small subunit, putative 0.421495 0.332781 0.447095
Trypanosoma brucei DNA topoisomerase III, putative 0.00206619 0.0000447773 0.0000539306
Loa Loa (eye worm) hypoxia-induced factor 1 0.030668 0.0227348 0.022691
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.00257518 0.000448557 0.000596421
Trypanosoma cruzi DNA topoisomerase IA, putative 0.00315358 0.000907411 0.00121291
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.00206619 0.0000447773 0.0000401411
Schistosoma mansoni serine/threonine protein kinase 0.0238617 0.0173353 0.0173307
Trypanosoma brucei membrane transporter protein, putative 0.00953613 0.00597073 0.00801563
Echinococcus multilocularis Aryl hydrocarbon receptor nuclear 0.00257518 0.000448557 0.000443923
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.00262487 0.000487984 0.000649392
Brugia malayi hypoxia-induced factor 1 0.030668 0.0227348 0.022691
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.940249 0.744312 1
Trypanosoma brucei membrane transporter protein, putative 0.00953613 0.00597073 0.00801563
Entamoeba histolytica DNA topoisomerase III, putative 0.00206619 0.0000447773 0.0444639
Treponema pallidum DNA topoisomerase I (topA) 0.00315358 0.000907411 0.5
Leishmania major DNA topoisomerase type IB small subunit 0.421495 0.332781 0.447095
Brugia malayi bHLH-PAS transcription factor 0.00733365 0.00422349 0.0041789
Plasmodium vivax DNA topoisomerase 3, putative 0.00315358 0.000907411 0.000902779
Echinococcus multilocularis transfer RNA-Lys 0.00733365 0.00422349 0.00421887
Schistosoma mansoni DNA topoisomerase type I 0.940249 0.744312 0.744311
Loa Loa (eye worm) hypothetical protein 0.0332432 0.0247777 0.024734
Schistosoma mansoni aryl hydrocarbon receptor 0.00990883 0.0062664 0.00626179
Echinococcus multilocularis DNA topoisomerase 1 1.26256 1 1
Brugia malayi Protein kinase domain containing protein 0.0238617 0.0173353 0.0172913
Trypanosoma cruzi DNA topoisomerase III, putative 0.00315358 0.000907411 0.00121291
Entamoeba histolytica DNA topoisomerase III, putative 0.00315358 0.000907411 1
Leishmania major DNA topoisomerase III, putative 0.00315358 0.000907411 0.00121291
Leishmania major DNA topoisomerase III, putative 0.00206619 0.0000447773 0.0000539306
Mycobacterium leprae Probable DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) ( 0.00315358 0.000907411 1
Trypanosoma cruzi DNA topoisomerase III, putative 0.00315358 0.000907411 0.00121291
Echinococcus multilocularis Multi antimicrobial extrusion protein MatE 0.00860499 0.00523205 0.00522744
Leishmania major protein kinase, putative 0.00262487 0.000487984 0.000649392
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.00206619 0.0000447773 0.0000401411
Echinococcus granulosus DNA topoisomerase 1 1.26256 1 1
Schistosoma mansoni single-minded 0.00990883 0.0062664 0.00626179
Brugia malayi hypothetical protein 0.0332432 0.0247777 0.024734
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.00257518 0.000448557 0.000596421
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.940249 0.744312 1
Trypanosoma cruzi membrane transporter protein, putative 0.00953613 0.00597073 0.00801563
Giardia lamblia DNA topoisomerase III 0.00315358 0.000907411 1
Loa Loa (eye worm) hypothetical protein 0.00257518 0.000448557 0.000403798
Echinococcus multilocularis aryl hydrocarbon receptor 0.00257518 0.000448557 0.000443923
Echinococcus granulosus multidrug and toxin extrusion protein 2 0.00953613 0.00597073 0.00596612
Brugia malayi PAS domain containing protein 0.00990883 0.0062664 0.0062219
Trypanosoma brucei DNA topoisomerase III, putative 0.00315358 0.000907411 0.00121291
Brugia malayi DNA topoisomerase I 1.26256 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.00953613 0.00597073 0.00801563
Echinococcus multilocularis 0.0544009 0.0415622 0.0415578
Echinococcus granulosus single minded 2 0.00733365 0.00422349 0.00421887
Mycobacterium ulcerans putative regulatory protein 0.00733365 0.00422349 1
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.00315358 0.000907411 1
Echinococcus granulosus aryl hydrocarbon receptor 0.00257518 0.000448557 0.000443923
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.00257518 0.000448557 0.000596421
Trypanosoma cruzi hypothetical protein, conserved 0.00953613 0.00597073 0.00801563
Onchocerca volvulus 0.00733365 0.00422349 1
Echinococcus granulosus Aryl hydrocarbon receptor nuclear 0.00257518 0.000448557 0.000443923
Schistosoma mansoni prokaryotic DNA topoisomerase 0.00206619 0.0000447773 0.0000401411
Leishmania major DNA topoisomerase IB, large subunit 0.940249 0.744312 1
Toxoplasma gondii DNA topoisomerase I, putative 1.26256 1 1
Schistosoma mansoni multidrug resistance protein 0.00953613 0.00597073 0.00596612
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.00262487 0.000487984 0.000649392
Trypanosoma cruzi hypothetical protein, conserved 0.00953613 0.00597073 0.00801563
Trypanosoma cruzi DNA topoisomerase IA, putative 0.00315358 0.000907411 0.00121291
Echinococcus multilocularis multidrug and toxin extrusion protein 2 0.00953613 0.00597073 0.00596612
Loa Loa (eye worm) DNA topoisomerase I 1.26256 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) Antileishmanial activity against Leishmania donovani ChEMBL. 15165131
IC50 (functional) = 1.3 ug ml-1 Antitrypanosomal activity against Trypanosoma brucei rhodesiense ChEMBL. 15165131
IC50 (functional) = 4.2 ug ml-1 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ChEMBL. 15165131
IC50 (functional) = 14 ug ml-1 Antitrypanosomal activity against Trypanosoma cruzi ChEMBL. 15165131

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei gambiense 15165131
Plasmodium falciparum ChEMBL23 15165131
Trypanosoma cruzi ChEMBL23 15165131

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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