Detailed information for compound 112401
Basic information
Technical information
- TDR Targets ID: 112401
- Name: 2-(3,4-dimethoxyphenyl)-7-[7-(2-imidazol-1-yl ethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin- 2-yl]-2-(4-methylphenyl)sulfanylheptanenitril e
- MW: 640.835 | Formula: C37H44N4O4S
-
H donors: 0
H acceptors: 2
LogP: 6.7
Rotable bonds: 16
Rule of 5 violations (Lipinski): 2 - SMILES: N#CC(c1ccc(c(c1)OC)OC)(Sc1ccc(cc1)C)CCCCCN1CCc2c(C1)cc(c(c2)OC)OCCn1cncc1
- InChi: 1S/C37H44N4O4S/c1-28-8-11-32(12-9-28)46-37(26-38,31-10-13-33(42-2)35(24-31)44-4)15-6-5-7-17-40-18-14-29-22-34(43-3)36(23-30(29)25-40)45-21-20-41-19-16-39-27-41/h8-13,16,19,22-24,27H,5-7,14-15,17-18,20-21,25H2,1-4H3
- InChiKey: OIGKAIXDCSOHFN-UHFFFAOYSA-N
Network
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Synonyms
- 2-(3,4-dimethoxyphenyl)-7-[7-(2-imidazol-1-ylethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(p-tolylsulfanyl)heptanenitrile
- 2-(3,4-dimethoxyphenyl)-7-[7-[2-(1-imidazolyl)ethoxy]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(p-tolylthio)heptanenitrile
- 2-(3,4-dimethoxyphenyl)-7-[7-(2-imidazol-1-ylethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylphenyl)sulfanyl-heptanenitrile
- 2-(3,4-dimethoxyphenyl)-7-[7-(2-imidazol-1-ylethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(p-tolylthio)enanthonitrile
- 2-(3,4-dimethoxyphenyl)-7-[7-[2-(1-imidazolyl)ethoxy]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(4-methylphenyl)thio]heptanenitrile
- 2-(3,4-dimethoxyphenyl)-7-[7-(2-imidazol-1-ylethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(4-methylphenyl)thio]enanthonitrile
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 cruzi | metallo-peptidase, clan MA(E), family M1, putative | 0.0071 | 0 | 0.5 |
| Onchocerca volvulus | Subfamily M14A unassigned peptidase homolog | 0.0283 | 1 | 1 |
| Trypanosoma brucei | Aminopeptidase M1, putative | 0.0071 | 0 | 0.5 |
| Leishmania major | aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 | 0.0071 | 0 | 0.5 |
| Trypanosoma cruzi | aminopeptidase, putative | 0.0071 | 0 | 0.5 |
| Onchocerca volvulus | 0.0283 | 1 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0235 | 0.7714 | 1 |
| Trichomonas vaginalis | Clan MA, family M1, aminopeptidase N-like metallopeptidase | 0.0071 | 0 | 0.5 |
| Onchocerca volvulus | 0.024 | 0.7954 | 0.7954 | |
| Trypanosoma cruzi | Aminopeptidase M1, putative | 0.0071 | 0 | 0.5 |
| Loa Loa (eye worm) | peptidase family M1 containing protein | 0.0194 | 0.5803 | 0.7522 |
| Trypanosoma brucei | Aminopeptidase M1, putative | 0.0071 | 0 | 0.5 |
| Onchocerca volvulus | 0.0283 | 1 | 1 | |
| Trichomonas vaginalis | Clan MA, family M1, aminopeptidase N-like metallopeptidase | 0.0071 | 0 | 0.5 |
| Echinococcus multilocularis | subfamily M14A unassigned peptidase | 0.0283 | 1 | 1 |
| Entamoeba histolytica | aminopeptidase, putative | 0.0071 | 0 | 0.5 |
| Mycobacterium ulcerans | aminopeptidase N PepN | 0.0071 | 0 | 0.5 |
| Trypanosoma brucei | metallo-peptidase, Clan MA(E) Family M1 | 0.0071 | 0 | 0.5 |
| Brugia malayi | Peptidase family M1 containing protein | 0.024 | 0.7954 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0169 | 0.4636 | 0.601 |
| Loa Loa (eye worm) | hypothetical protein | 0.0215 | 0.6788 | 0.8799 |
| Echinococcus multilocularis | aminopeptidase N | 0.024 | 0.7954 | 0.7954 |
| Onchocerca volvulus | 0.0283 | 1 | 1 | |
| Leishmania major | aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 | 0.0071 | 0 | 0.5 |
| Echinococcus granulosus | aminopeptidase N | 0.024 | 0.7954 | 0.7954 |
| Schistosoma mansoni | subfamily M14A unassigned peptidase (M14 family) | 0.0283 | 1 | 1 |
| Onchocerca volvulus | 0.0283 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 0.53 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) | = 0.53 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) | = 0.69 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) | = 0.69 uM | In vitro concentration required to inhibit tumour activity on subclone of human colon carcinoma cells (S1-B1-20) resistant to bisantrene | ChEMBL. | 10377220 |
| ILS (functional) | = 15 % | Percent increase in mean life span when 0.2 mg/kg vincristine was administered iponce daily on days 1-7, in mice infected with leukemia P388/VCR | ChEMBL. | 10377220 |
| ILS (functional) | = 15 % | Percent increase in mean life span when 0.2 mg/kg vincristine was administered iponce daily on days 1-7, in mice infected with leukemia P388/VCR | ChEMBL. | 10377220 |
| ILS (functional) | = 48 % | Percent increase in mean life span relative to treatment with an equivalent dose of vincristine alone at 50 mg/kg in mice with vincristine-resistantmurine leukemia P388/VCR cells | ChEMBL. | 10377220 |
| ILS (functional) | = 48 % | Percent increase in mean life span relative to treatment with an equivalent dose of vincristine alone at 50 mg/kg in mice with vincristine-resistantmurine leukemia P388/VCR cells | ChEMBL. | 10377220 |
| ILS (functional) | = 71 % | Percent increase in mean life span in mice infected with leukemia P388/VCR, at 50 mg/Kg dose | ChEMBL. | 10377220 |
| ILS (functional) | = 71 % | Percent increase in mean life span in mice infected with leukemia P388/VCR, at 50 mg/Kg dose | ChEMBL. | 10377220 |
| LD50 (ADMET) | = 11.61 uM | In vitro concentration at which 50% of human colon carcinoma cells (S1-B1-20) resistant to bisantrene have survived | ChEMBL. | 10377220 |
| LD50 (ADMET) | = 11.61 uM | In vitro concentration at which 50% of human colon carcinoma cells (S1-B1-20) resistant to bisantrene have survived | ChEMBL. | 10377220 |
| LD50 (ADMET) | = 14.68 uM | In vitro concentration at which 50% of human colon carcinoma cells (S1-B1-20) resistant to bisantrene have survived | ChEMBL. | 10377220 |
| LD50 (ADMET) | = 14.68 uM | In vitro concentration at which 50% of human colon carcinoma cells (S1-B1-20) resistant to bisantrene have survived | ChEMBL. | 10377220 |
| logP (ADMET) | = 5.86 | Partition coefficient (logP) | ChEMBL. | 10377220 |
| Relative tumor growth (functional) | = 67 | 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) | = 46 % | Percent tumor growth inhibition against human epidermoid carcinoma KB/8.5 implanted subcutaneously in mice at 25 mg/kg of compound along with 8 mg/kg (DOX ) was determined | ChEMBL. | 10377220 |
| TGI (functional) | = 46 % | Percent tumor growth inhibition against human epidermoid carcinoma KB/8.5 implanted subcutaneously in mice at 25 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.
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
- ChEMBL: CHEMBL70023
- PubChem: 10326801
Bibliographic References
1 literature reference was collected for this gene.
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