Detailed information for compound 987456

Basic information

Technical information
  • TDR Targets ID: 987456
  • Name: (1R,3R)-5-(4-hydroxy-5-methoxy-7-methylnaphth alen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroiso quinoline-6,8-diol
  • MW: 379.449 | Formula: C23H25NO4
  • H donors: 4 H acceptors: 3 LogP: 4.31 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(C)cc2c1c(O)ccc2c1c(O)cc(c2c1C[C@@H](C)N[C@@H]2C)O
  • InChi: 1S/C23H25NO4/c1-11-7-15-14(5-6-17(25)23(15)20(8-11)28-4)22-16-9-12(2)24-13(3)21(16)18(26)10-19(22)27/h5-8,10,12-13,24-27H,9H2,1-4H3/t12-,13-/m1/s1
  • InChiKey: JOXWHCNNDTWJPX-CHWSQXEVSA-N  

Network

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Synonyms

  • (1R,3R)-5-(4-hydroxy-5-methoxy-7-methyl-1-naphthyl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol
  • (1R,3R)-5-(4-hydroxy-5-methoxy-7-methyl-naphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol
  • NSC692899
  • C12338
  • Korupensamine A

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 CMGC family protein kinase 0.0694259 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0694259 1 1
Echinococcus multilocularis CDC7 cell division cycle 7 0.0694259 1 1
Schistosoma mansoni serine/threonine protein kinase 0.00666754 0.074657 0.074657
Echinococcus granulosus CDC7 cell division cycle 7 0.0694259 1 1
Plasmodium vivax serine/threonine protein kinase KIN, putative 0.00160418 0 0.5
Echinococcus multilocularis cyclin dependent kinase 9 0.00781995 0.0916487 0.0916487
Schistosoma mansoni serine/threonine protein kinase 0.0694259 1 1
Trypanosoma cruzi Mitogen-activated protein kinase 10, putative 0.00160418 0 0.5
Onchocerca volvulus 0.0694259 1 0.5
Loa Loa (eye worm) CMGC/CDK/CDK9 protein kinase 0.00666754 0.074657 0.074657
Trypanosoma cruzi Mitogen-activated protein kinase 10, putative 0.00160418 0 0.5
Echinococcus multilocularis cyclin dependent kinase 9 0.00666754 0.074657 0.074657
Echinococcus granulosus cyclin dependent kinase 9 0.00666754 0.074657 0.074657
Plasmodium vivax cyclin dependent kinase 7 (cdk7), putative 0.00160418 0 0.5
Loa Loa (eye worm) CDC7 protein kinase 0.0694259 1 1
Entamoeba histolytica protein kinase domain containing protein 0.00666754 0.074657 1
Trichomonas vaginalis CMGC family protein kinase 0.0694259 1 1
Brugia malayi cyclin-dependent kinase 9 0.00666754 0.074657 0.074657
Leishmania major serine/threonine kinase-like protein, putative 0.00160418 0 0.5
Brugia malayi Protein kinase domain containing protein 0.0694259 1 1
Echinococcus granulosus cyclin dependent kinase 9 0.00781995 0.0916487 0.0916487
Leishmania major mitogen-activated protein kinase, putative,map kinase-like protein 0.00160418 0 0.5
Plasmodium falciparum MO15-related protein kinase 0.00160418 0 0.5
Onchocerca volvulus 0.0694259 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0347157 0.488215 0.488215
Trypanosoma brucei protein kinase, putative 0.00160418 0 0.5
Trypanosoma cruzi serine/threonine protein kinase, putative 0.00160418 0 0.5
Schistosoma mansoni kinase 0.00666754 0.074657 0.074657
Giardia lamblia Kinase, CDC7 0.0694259 1 1
Trypanosoma brucei Mitogen-activated protein kinase 10, putative 0.00160418 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 24 ng/ml Antimalarial activity after 48 hrs against Plasmodium falciparum NF54 infected human erythrocytes by [3H]hypoxanthine uptake ChEMBL. 11076547
IC50 (functional) = 0.164 ug ml-1 Antimalarial activity against Plasmodium falciparum K1 in human erythrocytes after 48 hrs by [3H]hypoxanthine uptake ChEMBL. 12193010
IC50 (functional) > 1.87 ug ml-1 Antitrypanosomal activity against Trypanosoma brucei rhodesiense after 72 hrs by alamar blue assay ChEMBL. 12193010
IC50 (functional) = 14.5 ug ml-1 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen strain C2C4 containing galactosidase gene in rat L6 cells after 4 days ChEMBL. 12193010
IC50 (functional) = 25.1 ug ml-1 Antileishmanial activity against Leishmania donovani ChEMBL. 12193010

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei gambiense 12193010
Plasmodium falciparum ChEMBL23 11076547
Trypanosoma cruzi ChEMBL23 12193010

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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