Detailed information for compound 107697

Basic information

Technical information
  • TDR Targets ID: 107697
  • Name: 2-[6-benzylsulfanyl-6-(3,4-dimethoxyphenyl)he xyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin e
  • MW: 535.737 | Formula: C32H41NO4S
  • H donors: 0 H acceptors: 0 LogP: 6.78 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1OC)C(SCc1ccccc1)CCCCCN1CCc2c(C1)cc(c(c2)OC)OC
  • InChi: 1S/C32H41NO4S/c1-34-28-15-14-26(20-29(28)35-2)32(38-23-24-11-7-5-8-12-24)13-9-6-10-17-33-18-16-25-19-30(36-3)31(37-4)21-27(25)22-33/h5,7-8,11-12,14-15,19-21,32H,6,9-10,13,16-18,22-23H2,1-4H3
  • InChiKey: GXEBXJCYTURXIM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[6-(benzylthio)-6-(3,4-dimethoxyphenyl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
  • 2-[6-(3,4-dimethoxyphenyl)-6-(phenylmethylsulfanyl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
  • 2-[6-(3,4-dimethoxyphenyl)-6-(phenylmethylthio)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

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
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0019 0 0.5
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0 0.5
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.009 1 1
Trypanosoma brucei unspecified product 0.0019 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0 0.5
Giardia lamblia DINP protein human, muc B family 0.0019 0 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.009 1 1
Echinococcus granulosus dna polymerase eta 0.0019 0 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0 0.5
Leishmania major DNA polymerase eta, putative 0.0019 0 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0019 0 0.5
Onchocerca volvulus 0.009 1 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0019 0 0.5
Onchocerca volvulus 0.009 1 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0 0.5
Loa Loa (eye worm) tyrosinase 1 0.009 1 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.009 1 1
Loa Loa (eye worm) ShTK domain-containing protein 0.009 1 1
Schistosoma mansoni tyrosinase precursor 0.009 1 1
Schistosoma mansoni tyrosinase precursor 0.009 1 1
Leishmania major DNA polymerase kappa, putative 0.0019 0 0.5
Onchocerca volvulus 0.009 1 0.5
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.009 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0 0.5
Onchocerca volvulus 0.009 1 0.5
Loa Loa (eye worm) hypothetical protein 0.009 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0 0.5
Brugia malayi Common central domain of tyrosinase family protein 0.009 1 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0 0.5
Loa Loa (eye worm) ShTK domain-containing protein 0.009 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0 0.5
Echinococcus multilocularis dna polymerase eta 0.0019 0 0.5
Echinococcus granulosus dna polymerase kappa 0.0019 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0 0.5
Echinococcus multilocularis dna polymerase kappa 0.0019 0 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0 0.5
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.009 1 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0 0.5
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0019 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.98 uM In vitro concentration required to inhibit tumour activity on subclone of human colon carcinoma cells (S1-B1-20) resistant to bisantrene ChEMBL. 10377220
IC50 (functional) = 1.98 uM In vitro concentration required to inhibit tumour activity on subclone of human colon carcinoma cells (S1-B1-20) resistant to bisantrene ChEMBL. 10377220
LD50 (ADMET) = 15.13 uM In vitro concentration at which 50% of human colon carcinoma cells (S1-B1-20) resistant to bisantrene have survived ChEMBL. 10377220
LD50 (ADMET) = 15.13 uM In vitro concentration at which 50% of human colon carcinoma cells (S1-B1-20) resistant to bisantrene have survived ChEMBL. 10377220
logP (ADMET) = 6.63 Partition coefficient (logP) ChEMBL. 10377220
Relative tumor growth (functional) = 77 Relative tumor growth inhibition against human epidermoid carcinoma KB/8.5 implanted subcutaneously only in mice at 8 mg/kg (DOX) ChEMBL. 10377220
TGI (functional) = 68 % Percent tumor growth inhibition against human epidermoid carcinoma KB/8.5 implanted subcutaneously in mice at 100 mg/kg of compound along with 8 mg/kg (DOX ) was determined ChEMBL. 10377220
TGI (functional) = 68 % Percent tumor growth inhibition against human epidermoid carcinoma KB/8.5 implanted subcutaneously in mice at 100 mg/kg of compound along with 8 mg/kg (DOX ) was determined ChEMBL. 10377220

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 10377220

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

1 literature reference was collected for this gene.

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