Detailed information for compound 110422
Basic information
Technical information
- TDR Targets ID: 110422
- Name: 2-cyclohexylsulfanyl-7-(5,6-dimethoxy-1,3-dih ydroisoindol-2-yl)-2-(3,4-dimethoxyphenyl)hep tanenitrile
- MW: 538.741 | Formula: C31H42N2O4S
-
H donors: 0
H acceptors: 1
LogP: 6.41
Rotable bonds: 13
Rule of 5 violations (Lipinski): 2 - SMILES: COc1cc(ccc1OC)C(SC1CCCCC1)(CCCCCN1Cc2c(C1)cc(c(c2)OC)OC)C#N
- InChi: 1S/C31H42N2O4S/c1-34-27-14-13-25(19-30(27)37-4)31(22-32,38-26-11-7-5-8-12-26)15-9-6-10-16-33-20-23-17-28(35-2)29(36-3)18-24(23)21-33/h13-14,17-19,26H,5-12,15-16,20-21H2,1-4H3
- InChiKey: WQZQHTIOKOVIQA-UHFFFAOYSA-N
Network
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Synonyms
- 2-cyclohexylsulfanyl-7-(5,6-dimethoxyisoindolin-2-yl)-2-(3,4-dimethoxyphenyl)heptanenitrile
- 2-(cyclohexylthio)-7-(5,6-dimethoxy-2-isoindolinyl)-2-(3,4-dimethoxyphenyl)heptanenitrile
- 2-(cyclohexylthio)-7-(5,6-dimethoxyisoindolin-2-yl)-2-(3,4-dimethoxyphenyl)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 |
|---|---|---|---|---|
| Mycobacterium ulcerans | cytochrome P450 185A4 Cyp185A4 | 0.0039 | 0.5 | 0.5 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.0039 | 0.5 | 0.5 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.0039 | 0.5 | 0.5 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0039 | 0.5 | 0.5 |
| Leishmania major | cytochrome p450-like protein | 0.0039 | 0.5 | 0.5 |
| Trypanosoma brucei | cytochrome P450, putative | 0.0039 | 0.5 | 0.5 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0039 | 0.5 | 0.5 |
| Loa Loa (eye worm) | CYP4Cod1 | 0.0039 | 0.5 | 0.5 |
| Brugia malayi | Cytochrome P450 family protein | 0.0039 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 0.26 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) | = 0.26 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) | = 0.35 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) | = 0.35 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) | = 11.83 uM | In vitro concentration at which 50% of human colon carcinoma cells (S1-B1-20) resistant to bisantrene have survived | ChEMBL. | 10377220 |
| LD50 (ADMET) | = 11.83 uM | In vitro concentration at which 50% of human colon carcinoma cells (S1-B1-20) resistant to bisantrene have survived | ChEMBL. | 10377220 |
| LD50 (ADMET) | = 14.96 uM | In vitro concentration at which 50% of human colon carcinoma cells (S1-B1-20) resistant to bisantrene have survived | ChEMBL. | 10377220 |
| LD50 (ADMET) | = 14.96 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.
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: 10816245
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.