Detailed information for compound 1341899
Basic information
Technical information
- Name: Unnamed compound
- MW: 459.56 | Formula: C17H21N3O6S3
-
H donors: 2
H acceptors: 5
LogP: 0.02
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(Cc1ccc(s1)S(=O)(=O)N1CCOCC1)NCc1ccc(cc1)S(=O)(=O)N
- InChi: 1S/C17H21N3O6S3/c18-28(22,23)15-4-1-13(2-5-15)12-19-16(21)11-14-3-6-17(27-14)29(24,25)20-7-9-26-10-8-20/h1-6H,7-12H2,(H,19,21)(H2,18,22,23)
- InChiKey: SDOCWBXGJSXFQX-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Escherichia coli | penicillin-binding protein | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Mycobacterium tuberculosis | Possible penicillin-binding protein | Get druggable targets OG5_149948 | All targets in OG5_149948 |
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 | heat shock protein 90, putative | 0.039 | 1 | 1 |
| Trypanosoma cruzi | heat shock protein 90, putative | 0.023 | 0.3058 | 0.3058 |
| Giardia lamblia | Heat shock protein HSP 90-alpha | 0.039 | 1 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.039 | 1 | 1 |
| Loa Loa (eye worm) | heat shock protein 90 | 0.039 | 1 | 1 |
| Plasmodium vivax | endoplasmin, putative | 0.039 | 1 | 1 |
| Trypanosoma cruzi | heat shock protein 85, putative | 0.039 | 1 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.039 | 1 | 1 |
| Loa Loa (eye worm) | endoplasmin | 0.039 | 1 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.039 | 1 | 1 |
| Trypanosoma brucei | heat shock protein, putative | 0.039 | 1 | 1 |
| Schistosoma mansoni | heat shock protein | 0.039 | 1 | 1 |
| Plasmodium falciparum | endoplasmin, putative | 0.0239 | 0.345 | 0.345 |
| Echinococcus multilocularis | heat shock protein 90 | 0.0311 | 0.655 | 0.655 |
| Trypanosoma cruzi | Heat shock protein 83, putative | 0.039 | 1 | 1 |
| Trypanosoma brucei | heat shock protein 90, putative | 0.039 | 1 | 1 |
| Trichomonas vaginalis | heat shock protein, putative | 0.0239 | 0.345 | 0.345 |
| Schistosoma mansoni | heat shock protein | 0.039 | 1 | 1 |
| Trichomonas vaginalis | heat shock protein, putative | 0.0311 | 0.655 | 0.655 |
| Trypanosoma brucei | heat shock protein, putative | 0.039 | 1 | 1 |
| Trypanosoma cruzi | heat shock protein 90, putative | 0.0311 | 0.655 | 0.655 |
| Trypanosoma brucei | heat shock protein, putative | 0.039 | 1 | 1 |
| Echinococcus multilocularis | heat shock protein 90 | 0.039 | 1 | 1 |
| Trypanosoma brucei | heat shock protein, putative | 0.039 | 1 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.039 | 1 | 1 |
| Plasmodium vivax | heat shock protein 86, putative | 0.039 | 1 | 1 |
| Trypanosoma brucei | heat shock protein, putative | 0.039 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | heat shock protein 90 | 0.0311 | 0.655 | 0.5 |
| Leishmania major | heat shock protein 83-1 | 0.039 | 1 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.039 | 1 | 1 |
| Plasmodium falciparum | heat shock protein 90 | 0.039 | 1 | 1 |
| Schistosoma mansoni | endoplasmin | 0.039 | 1 | 1 |
| Trypanosoma brucei | heat shock protein 90, putative | 0.039 | 1 | 1 |
| Echinococcus granulosus | heat shock protein 90 | 0.039 | 1 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.039 | 1 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.039 | 1 | 1 |
| Trichomonas vaginalis | endoplasmin, putative | 0.0239 | 0.345 | 0.345 |
| Mycobacterium tuberculosis | Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) | 0.0311 | 0.655 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.039 | 1 | 1 |
| Trypanosoma cruzi | heat shock protein 85, putative | 0.039 | 1 | 1 |
| Echinococcus multilocularis | endoplasmin | 0.0311 | 0.655 | 0.655 |
| Leishmania major | heat shock protein 83-1 | 0.039 | 1 | 1 |
| Onchocerca volvulus | Heat shock protein 75 kDa, mitochondrial homolog | 0.016 | 0 | 0.5 |
| Trypanosoma brucei | heat shock protein, putative | 0.039 | 1 | 1 |
| Trypanosoma brucei | heat shock protein, putative | 0.039 | 1 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.039 | 1 | 1 |
| Echinococcus granulosus | endoplasmin | 0.0311 | 0.655 | 0.655 |
| Trichomonas vaginalis | heat shock protein, putative | 0.0311 | 0.655 | 0.655 |
| Leishmania major | heat shock protein 83-1 | 0.039 | 1 | 1 |
| Toxoplasma gondii | heat shock protein HSP90 | 0.039 | 1 | 1 |
| Schistosoma mansoni | endoplasmin | 0.039 | 1 | 1 |
| Treponema pallidum | heat shock protein 90 | 0.0311 | 0.655 | 0.5 |
| Mycobacterium leprae | PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) | 0.0311 | 0.655 | 0.5 |
| Mycobacterium ulcerans | heat shock protein 90 | 0.0311 | 0.655 | 0.5 |
| Leishmania major | heat shock protein 83-1 | 0.039 | 1 | 1 |
| Brugia malayi | heat shock protein 90 | 0.039 | 1 | 1 |
| Trypanosoma cruzi | heat shock protein 85, putative | 0.0311 | 0.655 | 0.655 |
| Leishmania major | heat shock protein 83-1 | 0.039 | 1 | 1 |
| Echinococcus granulosus | heat shock protein | 0.039 | 1 | 1 |
| Toxoplasma gondii | heat shock protein 90, putative | 0.039 | 1 | 1 |
| Echinococcus granulosus | heat shock protein heat shock protein 90 alpha | 0.0311 | 0.655 | 0.655 |
| Trypanosoma cruzi | heat shock protein 85, putative | 0.039 | 1 | 1 |
| Trichomonas vaginalis | heat shock protein, putative | 0.039 | 1 | 1 |
| Leishmania major | lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative | 0.0311 | 0.655 | 0.655 |
| Leishmania major | heat shock protein 83-1 | 0.039 | 1 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.039 | 1 | 1 |
| Echinococcus granulosus | heat shock protein 90 | 0.0311 | 0.655 | 0.655 |
| Trypanosoma brucei | heat shock protein, putative | 0.039 | 1 | 1 |
| Entamoeba histolytica | heat shock protein 90, putative | 0.039 | 1 | 1 |
| Entamoeba histolytica | heat shock protein 90, putative | 0.039 | 1 | 1 |
| Leishmania major | heat shock protein 83-1 | 0.039 | 1 | 1 |
| Trichomonas vaginalis | heat shock protein, putative | 0.0311 | 0.655 | 0.655 |
| Trypanosoma brucei | Heat shock protein 83, putative | 0.039 | 1 | 1 |
| Echinococcus multilocularis | heat shock protein | 0.039 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 0.3548 um | PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] | ChEMBL. | No reference |
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: CHEMBL1483736
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.