Detailed information for compound 1564511
Basic information
Technical information
- Name: Unnamed compound
- MW: 394.444 | Formula: C21H18N2O4S
-
H donors: 2
H acceptors: 4
LogP: 3.34
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: Oc1ccccc1[C@@H]1CC(=NN1S(=O)(=O)c1ccccc1)c1ccccc1O
- InChi: 1S/C21H18N2O4S/c24-20-12-6-4-10-16(20)18-14-19(17-11-5-7-13-21(17)25)23(22-18)28(26,27)15-8-2-1-3-9-15/h1-13,19,24-25H,14H2/t19-/m0/s1
- InChiKey: RUKFYWVMNDCGBQ-IBGZPJMESA-N
Network
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Synonyms
No synonyms found for this compound
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 |
|---|---|---|---|---|
| Entamoeba histolytica | tubulin family protein | 0.00207208 | 1 | 1 |
| Loa Loa (eye worm) | tubulin beta-2A chain | 0.00207208 | 1 | 1 |
| Leishmania major | beta tubulin | 0.00207208 | 1 | 1 |
| Leishmania major | beta tubulin | 0.00207208 | 1 | 1 |
| Echinococcus multilocularis | beta tubulin | 0.00207208 | 1 | 1 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.00207208 | 1 | 1 |
| Leishmania major | beta tubulin | 0.00207208 | 1 | 1 |
| Loa Loa (eye worm) | tubulin beta-1 chain | 0.00207208 | 1 | 1 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.00207208 | 1 | 1 |
| Loa Loa (eye worm) | tubulin beta chain | 0.00207208 | 1 | 1 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.00207208 | 1 | 1 |
| Trichomonas vaginalis | tubulin alpha chain, putative | 0.00207208 | 1 | 1 |
| Loa Loa (eye worm) | BEN-1 protein | 0.00207208 | 1 | 1 |
| Plasmodium vivax | tubulin beta chain, putative | 0.00207208 | 1 | 1 |
| Leishmania major | beta tubulin | 0.00207208 | 1 | 1 |
| Loa Loa (eye worm) | BEN-1 protein | 0.00207208 | 1 | 1 |
| Echinococcus multilocularis | tubulin, beta 4A class IVa | 0.00207208 | 1 | 1 |
| Echinococcus granulosus | beta tubulin | 0.00207208 | 1 | 1 |
| Echinococcus granulosus | beta tubulin | 0.00207208 | 1 | 1 |
| Loa Loa (eye worm) | tubulin beta-4 chain | 0.00207208 | 1 | 1 |
| Schistosoma mansoni | tubulin subunit beta | 0.00207208 | 1 | 1 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.00207208 | 1 | 1 |
| Brugia malayi | Tubulin beta-1 chain | 0.00207208 | 1 | 1 |
| Echinococcus granulosus | tubulin beta 4A class IVa | 0.00207208 | 1 | 1 |
| Toxoplasma gondii | beta tubulin | 0.00207208 | 1 | 1 |
| Leishmania major | beta tubulin | 0.00207208 | 1 | 1 |
| Trypanosoma brucei | beta tubulin | 0.00207208 | 1 | 1 |
| Trichomonas vaginalis | tubulin beta chain, putative | 0.00207208 | 1 | 1 |
| Schistosoma mansoni | tubulin subunit beta | 0.00207208 | 1 | 1 |
| Leishmania major | beta tubulin | 0.00207208 | 1 | 1 |
| Trichomonas vaginalis | tubulin gamma chain, putative | 0.00207208 | 1 | 1 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.00207208 | 1 | 1 |
| Schistosoma mansoni | tubulin subunit beta | 0.00207208 | 1 | 1 |
| Plasmodium falciparum | tubulin beta chain | 0.00207208 | 1 | 1 |
| Echinococcus multilocularis | tubulin subunit beta | 0.00207208 | 1 | 1 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.00207208 | 1 | 1 |
| Leishmania major | beta tubulin | 0.00207208 | 1 | 1 |
| Trypanosoma brucei | beta tubulin | 0.00207208 | 1 | 1 |
| Leishmania major | beta tubulin | 0.00207208 | 1 | 1 |
| Leishmania major | beta tubulin | 0.00207208 | 1 | 1 |
| Leishmania major | beta tubulin | 0.00207208 | 1 | 1 |
| Leishmania major | beta tubulin | 0.00207208 | 1 | 1 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.00207208 | 1 | 1 |
| Loa Loa (eye worm) | beta-tubulin | 0.00207208 | 1 | 1 |
| Leishmania major | beta tubulin | 0.00207208 | 1 | 1 |
| Echinococcus multilocularis | tubulin beta 1 chain | 0.00207208 | 1 | 1 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.00207208 | 1 | 1 |
| Leishmania major | beta tubulin | 0.00207208 | 1 | 1 |
| Trichomonas vaginalis | tubulin, putative | 0.00207208 | 1 | 1 |
| Trypanosoma brucei | beta tubulin | 0.00207208 | 1 | 1 |
| Brugia malayi | beta-tubulin, identical | 0.00207208 | 1 | 1 |
| Toxoplasma gondii | beta-1 tubulin, putative | 0.00207208 | 1 | 1 |
| Leishmania major | beta tubulin | 0.00207208 | 1 | 1 |
| Leishmania major | beta tubulin | 0.00207208 | 1 | 1 |
| Leishmania major | beta tubulin | 0.00207208 | 1 | 1 |
| Trypanosoma brucei | beta tubulin | 0.00207208 | 1 | 1 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.00207208 | 1 | 1 |
| Giardia lamblia | Beta tubulin | 0.00207208 | 1 | 1 |
| Toxoplasma gondii | beta-tubulin, putative | 0.00207208 | 1 | 1 |
| Schistosoma mansoni | tubulin subunit beta | 0.00207208 | 1 | 1 |
| Trichomonas vaginalis | tubulin epsilon chain, putative | 0.00207208 | 1 | 1 |
| Trypanosoma cruzi | beta tubulin, putative | 0.00207208 | 1 | 1 |
| Giardia lamblia | Beta tubulin | 0.00207208 | 1 | 1 |
| Echinococcus granulosus | tubulin beta 1 chain | 0.00207208 | 1 | 1 |
| Echinococcus granulosus | tubulin subunit beta | 0.00207208 | 1 | 1 |
| Giardia lamblia | Beta tubulin | 0.00207208 | 1 | 1 |
| Leishmania major | beta tubulin | 0.00207208 | 1 | 1 |
| Schistosoma mansoni | tubulin subunit beta | 0.00207208 | 1 | 1 |
| Trichomonas vaginalis | tubulin epsilon chain, putative | 0.00207208 | 1 | 1 |
| Echinococcus multilocularis | beta tubulin | 0.00207208 | 1 | 1 |
| Entamoeba histolytica | tubulin family protein | 0.00207208 | 1 | 1 |
| Schistosoma mansoni | tubulin subunit beta | 0.00207208 | 1 | 1 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.00207208 | 1 | 1 |
| Leishmania major | beta tubulin | 0.00207208 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | Bactericidal activity against Mycobacterium tuberculosis H37Rv in GASTD medium at 2 times MIC after 30 days by colony counting | ChEMBL. | 21940166 | |
| IC50 (functional) | > 16 uM | Antimicrobial activity against Mycobacterium tuberculosis H37Rv in GASTD medium supplemented with 100 uM FeCl3 after 10 days by spectrophotometric analysis | ChEMBL. | 21940166 |
| IC50 (functional) | > 63 uM | Antimicrobial activity against Mycobacterium tuberculosis H37Rv in GASTD medium after 10 days by spectrophotometric analysis | ChEMBL. | 21940166 |
| MIC90 (functional) | > 31 uM | Antimicrobial activity against Mycobacterium tuberculosis H37Rv in GASTD medium supplemented with 100 uM FeCl3 after 10 days by spectrophotometric analysis | ChEMBL. | 21940166 |
| MIC90 (functional) | > 63 uM | Antimicrobial activity against Mycobacterium tuberculosis H37Rv in GASTD medium after 10 days by spectrophotometric analysis | ChEMBL. | 21940166 |
| Ratio (functional) | Ratio of MIC90 for Mycobacterium tuberculosis H37Rv in GASTD medium supplemented with 100 uM FeCl3 to MIC90 for Mycobacterium tuberculosis H37Rv in Fe-deficient GASTD medium | ChEMBL. | 21940166 | |
| Ratio IC50 (functional) | Ratio of IC50 for Mycobacterium tuberculosis H37Rv in GASTD medium supplemented with 100 uM FeCl3 to IC50 for Mycobacterium tuberculosis H37Rv in Fe-deficient GASTD medium | ChEMBL. | 21940166 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Mycobacterium tuberculosis | 21940166 |
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: CHEMBL1916859
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.