Detailed information for compound 652402
Basic information
Technical information
- TDR Targets ID: 652402
- Name: 2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzim idazol-1-yl]acetic acid
- MW: 342.412 | Formula: C18H18N2O3S
-
H donors: 1
H acceptors: 3
LogP: 4.01
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: Cc1cccc(c1)OCCSc1nc2c(n1CC(=O)O)cccc2
- InChi: 1S/C18H18N2O3S/c1-13-5-4-6-14(11-13)23-9-10-24-18-19-15-7-2-3-8-16(15)20(18)12-17(21)22/h2-8,11H,9-10,12H2,1H3,(H,21,22)
- InChiKey: RVCGIIJRZYPCIK-UHFFFAOYSA-N
Network
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Synonyms
- 2-[2-[2-(3-methylphenoxy)ethylthio]-1-benzimidazolyl]acetic acid
- 2-[2-[2-(3-methylphenoxy)ethylthio]benzimidazol-1-yl]acetic acid
- 2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]ethanoic acid
- BIM-0022470.P001
- [2-(2-m-Tolyloxy-ethylsulfanyl)-benzoimidazol-1-yl]-acetic acid
- AG-670/36820013
- CBMicro_022579
- BAS 00450538
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 |
|---|---|---|---|---|
| Brugia malayi | hypothetical protein | 0.0016 | 0.1458 | 0.1458 |
| Echinococcus granulosus | lamin dm0 | 0.0027 | 1 | 1 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0027 | 1 | 1 |
| Toxoplasma gondii | LsmAD domain-containing protein | 0.0025 | 0.8593 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0027 | 1 | 1 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.0025 | 0.8593 | 1 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0019 | 0.3482 | 0.5 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.0025 | 0.8593 | 1 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.0025 | 0.8593 | 1 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.0025 | 0.8593 | 1 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0019 | 0.3482 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0026 | 0.9606 | 0.9606 |
| Echinococcus multilocularis | lamin dm0 | 0.0027 | 1 | 1 |
| Echinococcus granulosus | intermediate filament protein | 0.0027 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0019 | 0.3482 | 0.5 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.0025 | 0.8593 | 1 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0019 | 0.3482 | 0.5 |
| Echinococcus granulosus | lamin | 0.0027 | 1 | 1 |
| Trypanosoma brucei | PAB1-binding protein , putative | 0.0025 | 0.8593 | 1 |
| Onchocerca volvulus | 0.0027 | 1 | 0.5 | |
| Schistosoma mansoni | lamin | 0.0027 | 1 | 1 |
| Echinococcus multilocularis | musashi | 0.0027 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0025 | 0.8593 | 0.8593 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0019 | 0.3482 | 0.5 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0019 | 0.3482 | 0.3482 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0027 | 1 | 1 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0019 | 0.3482 | 0.5 |
| Schistosoma mansoni | lamin | 0.0027 | 1 | 1 |
| Brugia malayi | exodeoxyribonuclease III family protein | 0.0019 | 0.3482 | 0.3482 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0019 | 0.3482 | 0.5 |
| Echinococcus multilocularis | lamin | 0.0027 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0025 | 0.8593 | 0.8593 |
| Schistosoma mansoni | intermediate filament proteins | 0.0027 | 1 | 1 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0019 | 0.3482 | 0.5 |
| Leishmania major | hypothetical protein, conserved | 0.0025 | 0.8593 | 1 |
| Onchocerca volvulus | 0.0027 | 1 | 0.5 | |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0027 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | > 200 uM | Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay | ChEMBL. | 23301637 |
| Potency (functional) | 18.526 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 23.1093 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] | ChEMBL. | No reference |
| Potency (functional) | 25.1189 uM | PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 50.1187 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 |
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: CHEMBL1409155
- Search by Saint Jude
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.