TDR Targets

Basic information

Technical information

TDR Targets ID: 110605
Name: 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2 -yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylpheny l)sulfanylhexanenitrile
MW: 546.72 | Formula: C32H38N2O4S
H donors: 0 H acceptors: 1 LogP: 6.62 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(ccc1OC)C(Sc1ccc(cc1)C)(CCCCN1CCc2c(C1)cc(c(c2)OC)OC)C#N
InChi: 1S/C32H38N2O4S/c1-23-8-11-27(12-9-23)39-32(22-33,26-10-13-28(35-2)31(20-26)38-5)15-6-7-16-34-17-14-24-18-29(36-3)30(37-4)19-25(24)21-34/h8-13,18-20H,6-7,14-17,21H2,1-5H3
InChiKey: PHKCANZMBIZCFV-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(p-tolylsulfanyl)hexanenitrile
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(p-tolylthio)hexanenitrile
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanyl-hexanenitrile
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)thio]hexanenitrile

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus	Cathepsin L homolog	0.0077	0.0185	1
Brugia malayi	Cathepsin L-like precursor	0.0077	0.0185	1
Leishmania major	cathepsin L-like protease	0.0077	0.0185	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0077	0.0185	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0077	0.0185	0.03
Onchocerca volvulus		0.0077	0.0185	1
Leishmania major	cysteine peptidase A (CPA)	0.0077	0.0185	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0077	0.0185	0.03
Entamoeba histolytica	cysteine proteinase, putative	0.0051	0.0059	0.3182
Schistosoma mansoni	cathepsin F (C01 family)	0.0077	0.0185	0.0185
Plasmodium vivax	vivapain-2	0.0077	0.0185	0.0185
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0077	0.0185	0.03
Echinococcus granulosus	cathepsin l1	0.0077	0.0185	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0077	0.0185	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0185	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0077	0.0185	0.03
Toxoplasma gondii	cathepsin CPC2	0.0787	0.3716	0.3598
Schistosoma mansoni	cathepsin F (C01 family)	0.0077	0.0185	0.0185
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0051	0.0059	0.0096
Brugia malayi	Papain family cysteine protease containing protein	0.0077	0.0185	1
Echinococcus multilocularis	cysteine protease	0.0077	0.0185	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0077	0.0185	0.03
Leishmania major	cathepsin L-like protease	0.0077	0.0185	0.5
Brugia malayi	Cathepsin L-like precursor	0.0077	0.0185	1
Leishmania major	cathepsin L-like protease	0.0077	0.0185	0.5
Plasmodium falciparum	dipeptidyl aminopeptidase 3	0.0787	0.3716	0.3716
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0077	0.0185	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0077	0.0185	0.03
Onchocerca volvulus	Cathepsin F homolog	0.0077	0.0185	1
Loa Loa (eye worm)	fibroinase	0.0077	0.0185	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0077	0.0185	0.03
Leishmania major	cathepsin L-like protease	0.0077	0.0185	0.5
Onchocerca volvulus		0.0077	0.0185	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0077	0.0185	0.03
Trypanosoma cruzi	cysteine peptidase, putative	0.0077	0.0185	1
Onchocerca volvulus		0.0077	0.0185	1
Leishmania major	cathepsin L-like protease	0.0077	0.0185	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0077	0.0185	0.03
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0077	0.0185	0.03
Leishmania major	cathepsin L-like protease	0.0077	0.0185	0.5
Toxoplasma gondii	preprocathepsin c precursor, putative	0.2052	1	1
Echinococcus multilocularis	cysteine protease	0.0077	0.0185	1
Leishmania major	cathepsin L-like protease	0.0077	0.0185	0.5
Entamoeba histolytica	cysteine protease, putative	0.0077	0.0185	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0077	0.0185	0.03
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0077	0.0185	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0077	0.0185	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0077	0.0185	1
Entamoeba histolytica	cysteine proteinase, putative	0.0077	0.0185	1
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.2052	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0077	0.0185	0.03
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0077	0.0185	1
Brugia malayi	Cathepsin L-like precursor	0.0051	0.0059	0.3182
Plasmodium vivax	vivapain-2	0.0077	0.0185	0.0185
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.1279	0.6158	1
Onchocerca volvulus	Cathepsin L homolog	0.0077	0.0185	1
Brugia malayi	Cathepsin L-like precursor	0.0077	0.0185	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0077	0.0185	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0077	0.0185	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0077	0.0185	0.0185
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0051	0.0059	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0077	0.0185	0.03
Onchocerca volvulus		0.0077	0.0185	1
Brugia malayi	Cathepsin L-like precursor	0.0077	0.0185	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0077	0.0185	0.03
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0077	0.0185	0.03
Brugia malayi	Cathepsin L-like precursor	0.0051	0.0059	0.3182
Loa Loa (eye worm)	ctsf protein	0.0077	0.0185	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0077	0.0185	1
Onchocerca volvulus		0.0077	0.0185	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0077	0.0185	0.03
Echinococcus granulosus	cathepsin l1	0.0051	0.0059	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0077	0.0185	0.03
Leishmania major	cathepsin L-like protease	0.0077	0.0185	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0077	0.0185	1
Brugia malayi	Cathepsin L-like precursor	0.0077	0.0185	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0077	0.0185	0.03
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0051	0.0059	0.3182
Schistosoma mansoni	cathepsin F (C01 family)	0.0051	0.0059	0.0059
Onchocerca volvulus		0.0077	0.0185	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0077	0.0185	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0051	0.0059	0.0096
Toxoplasma gondii	cathepsin CPC1	0.2052	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0077	0.0185	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0077	0.0185	0.03
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0077	0.0185	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0077	0.0185	1
Brugia malayi	cathepsin L-like precursor	0.0051	0.0059	0.3182
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0077	0.0185	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0077	0.0185	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0077	0.0185	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0077	0.0185	0.03
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0077	0.0185	0.0185
Echinococcus multilocularis	cathepsin L cysteine protease	0.0077	0.0185	1
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	0.0787	0.3716	0.3716
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0077	0.0185	0.03
Loa Loa (eye worm)	cysteine protease	0.0077	0.0185	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0077	0.0185	0.03
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0077	0.0185	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0077	0.0185	1
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.2052	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0077	0.0185	0.0185
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0077	0.0185	1
Brugia malayi	Cathepsin L-like precursor	0.0077	0.0185	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0077	0.0185	1
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.2052	1	1
Onchocerca volvulus		0.0077	0.0185	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0077	0.0185	0.03
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0077	0.0185	0.03
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0077	0.0185	0.03
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.2052	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0077	0.0185	1
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.2052	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.62 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)	= 0.62 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)	= 41.77 uM	In vitro concentration at which 50% of human colon carcinoma cells (S1-B1-20) resistant to bisantrene have survived	ChEMBL.	10377220
LD50 (ADMET)	= 41.77 uM	In vitro concentration at which 50% of human colon carcinoma cells (S1-B1-20) resistant to bisantrene have survived	ChEMBL.	10377220
logP (ADMET)	= 5.65	Partition coefficient (logP)	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

PubChem: 10554605

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 110605