Detailed information for compound 934363
Basic information
Technical information
- TDR Targets ID: 934363
- Name: propan-2-yl 2-[2-[2-(3-methylphenoxy)ethylsul fanyl]benzimidazol-1-yl]acetate
- MW: 384.492 | Formula: C21H24N2O3S
-
H donors: 0
H acceptors: 2
LogP: 5.14
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: CC(OC(=O)Cn1c(SCCOc2cccc(c2)C)nc2c1cccc2)C
- InChi: 1S/C21H24N2O3S/c1-15(2)26-20(24)14-23-19-10-5-4-9-18(19)22-21(23)27-12-11-25-17-8-6-7-16(3)13-17/h4-10,13,15H,11-12,14H2,1-3H3
- InChiKey: KIDGONYZEPCVDF-UHFFFAOYSA-N
Network
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Synonyms
- isopropyl 2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
- 2-[2-[2-(3-methylphenoxy)ethylthio]-1-benzimidazolyl]acetic acid isopropyl ester
- 2-[2-[2-(3-methylphenoxy)ethylthio]benzimidazol-1-yl]acetic acid isopropyl ester
- propan-2-yl 2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]ethanoate
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | androgen receptor | Starlite/ChEMBL | References |
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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0009 | 0.0009 | 0.034 |
| Trypanosoma brucei | DNA repair and recombination helicase protein PIF7 | 0.0145 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0009 | 0.0009 | 0.034 |
| Brugia malayi | Cytochrome P450 family protein | 0.0013 | 0.0268 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0145 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0009 | 0.0009 | 0.034 |
| Mycobacterium ulcerans | cytochrome P450 185A4 Cyp185A4 | 0.0013 | 0.0268 | 0.5 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0009 | 0.0009 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0009 | 0.0009 | 0.034 |
| Entamoeba histolytica | hypothetical protein, conserved | 0.0145 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0009 | 0.0009 | 0.034 |
| Entamoeba histolytica | DNA repair and recombination protein, putative | 0.0145 | 1 | 0.5 |
| Loa Loa (eye worm) | CYP4Cod1 | 0.0013 | 0.0268 | 1 |
| Brugia malayi | Cytochrome P450 family protein | 0.0013 | 0.0268 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0009 | 0.0009 | 0.034 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0009 | 0.0009 | 0.034 |
| Leishmania major | PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative | 0.0145 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0009 | 0.0009 | 0.034 |
| Loa Loa (eye worm) | hypothetical protein | 0.0009 | 0.0009 | 0.034 |
| Trypanosoma cruzi | DNA repair and recombination helicase protein PIF6, putative | 0.0145 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0009 | 0.0009 | 0.034 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0009 | 0.0009 | 0.034 |
| Echinococcus multilocularis | ATP dependent DNA helicase PIF1 | 0.0145 | 1 | 1 |
| Trypanosoma cruzi | DNA repair and recombination helicase protein PIF7, putative | 0.0145 | 1 | 1 |
| Trypanosoma cruzi | DNA repair and recombination helicase protein PIF7, putative | 0.0145 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0009 | 0.0009 | 0.034 |
| Onchocerca volvulus | 0.0009 | 0.0009 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0009 | 0.0009 | 0.034 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0009 | 0.0009 | 0.034 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0013 | 0.0268 | 1 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0013 | 0.0268 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0009 | 0.0009 | 0.034 |
| Leishmania major | PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative | 0.0145 | 1 | 1 |
| Trypanosoma brucei | DNA repair and recombination helicase protein PIF6 | 0.0145 | 1 | 1 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0009 | 0.0009 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0009 | 0.0009 | 0.034 |
| Giardia lamblia | Rrm3p helicase | 0.0145 | 1 | 0.5 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0009 | 0.0009 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0145 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 13.7 uM | Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay | ChEMBL. | 23301637 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
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: CHEMBL2316561
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.