Detailed information for compound 1975824
Basic information
Technical information
- Name: Unnamed compound
- MW: 604.492 | Formula: C28H26F6O8
-
H donors: 2
H acceptors: 5
LogP: 6.82
Rotable bonds: 15
Rule of 5 violations (Lipinski): 2 - SMILES: O=C(OC(C)(C)C)CCC(C(=O)/C=C/c1ccc(c(c1)OC(F)(F)F)O)C(=O)/C=C/c1ccc(c(c1)OC(F)(F)F)O
- InChi: 1S/C28H26F6O8/c1-26(2,3)42-25(39)13-8-18(19(35)9-4-16-6-11-21(37)23(14-16)40-27(29,30)31)20(36)10-5-17-7-12-22(38)24(15-17)41-28(32,33)34/h4-7,9-12,14-15,18,37-38H,8,13H2,1-3H3/b9-4+,10-5+
- InChiKey: OTDWDXZGWKFHDL-LUZURFALSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | amyloid beta (A4) precursor protein | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Brugia malayi | Amyloid A4 extracellular domain containing protein | Get druggable targets OG5_131699 | All targets in OG5_131699 |
| Loa Loa (eye worm) | hypothetical protein | Get druggable targets OG5_131699 | All targets in OG5_131699 |
| Loa Loa (eye worm) | hypothetical protein | Get druggable targets OG5_131699 | All targets in OG5_131699 |
| Loa Loa (eye worm) | hypothetical protein | Get druggable targets OG5_131699 | All targets in OG5_131699 |
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 |
|---|---|---|---|---|
| Schistosoma mansoni | tubulin subunit beta | 0.039 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0291 | 0.6135 | 0.5775 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.039 | 1 | 0.5 |
| Leishmania major | beta tubulin | 0.039 | 1 | 0.5 |
| Trichomonas vaginalis | tubulin, putative | 0.039 | 1 | 0.5 |
| Schistosoma mansoni | tubulin subunit beta | 0.039 | 1 | 1 |
| Trichomonas vaginalis | tubulin epsilon chain, putative | 0.039 | 1 | 0.5 |
| Loa Loa (eye worm) | BEN-1 protein | 0.039 | 1 | 1 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.039 | 1 | 0.5 |
| Trypanosoma brucei | beta tubulin | 0.039 | 1 | 0.5 |
| Leishmania major | beta tubulin | 0.039 | 1 | 0.5 |
| Leishmania major | beta tubulin | 0.039 | 1 | 0.5 |
| Leishmania major | beta tubulin | 0.039 | 1 | 0.5 |
| Leishmania major | beta tubulin | 0.039 | 1 | 0.5 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.039 | 1 | 0.5 |
| Plasmodium falciparum | tubulin beta chain | 0.039 | 1 | 0.5 |
| Echinococcus granulosus | tubulin subunit beta | 0.039 | 1 | 0.5 |
| Entamoeba histolytica | tubulin family protein | 0.039 | 1 | 0.5 |
| Leishmania major | beta tubulin | 0.039 | 1 | 0.5 |
| Loa Loa (eye worm) | tubulin beta chain | 0.039 | 1 | 1 |
| Toxoplasma gondii | beta-tubulin, putative | 0.039 | 1 | 0.5 |
| Trichomonas vaginalis | tubulin gamma chain, putative | 0.039 | 1 | 0.5 |
| Loa Loa (eye worm) | tubulin beta-2A chain | 0.039 | 1 | 1 |
| Echinococcus granulosus | tubulin beta 1 chain | 0.039 | 1 | 0.5 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.039 | 1 | 0.5 |
| Leishmania major | beta tubulin | 0.039 | 1 | 0.5 |
| Loa Loa (eye worm) | tubulin beta-4 chain | 0.039 | 1 | 1 |
| Echinococcus multilocularis | beta tubulin | 0.039 | 1 | 0.5 |
| Schistosoma mansoni | tubulin subunit beta | 0.039 | 1 | 1 |
| Loa Loa (eye worm) | BEN-1 protein | 0.039 | 1 | 1 |
| Echinococcus granulosus | beta tubulin | 0.039 | 1 | 0.5 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.039 | 1 | 0.5 |
| Loa Loa (eye worm) | beta-tubulin | 0.039 | 1 | 1 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.039 | 1 | 0.5 |
| Trypanosoma brucei | beta tubulin | 0.039 | 1 | 0.5 |
| Leishmania major | beta tubulin | 0.039 | 1 | 0.5 |
| Toxoplasma gondii | beta-1 tubulin, putative | 0.039 | 1 | 0.5 |
| Echinococcus granulosus | tubulin beta 4A class IVa | 0.039 | 1 | 0.5 |
| Leishmania major | beta tubulin | 0.039 | 1 | 0.5 |
| Entamoeba histolytica | tubulin family protein | 0.039 | 1 | 0.5 |
| Echinococcus granulosus | beta tubulin | 0.039 | 1 | 0.5 |
| Giardia lamblia | Beta tubulin | 0.039 | 1 | 0.5 |
| Leishmania major | beta tubulin | 0.039 | 1 | 0.5 |
| Trichomonas vaginalis | tubulin beta chain, putative | 0.039 | 1 | 0.5 |
| Giardia lamblia | Beta tubulin | 0.039 | 1 | 0.5 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.039 | 1 | 0.5 |
| Echinococcus multilocularis | tubulin subunit beta | 0.039 | 1 | 0.5 |
| Echinococcus multilocularis | tubulin, beta 4A class IVa | 0.039 | 1 | 0.5 |
| Schistosoma mansoni | tubulin subunit beta | 0.039 | 1 | 1 |
| Leishmania major | beta tubulin | 0.039 | 1 | 0.5 |
| Leishmania major | beta tubulin | 0.039 | 1 | 0.5 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.039 | 1 | 0.5 |
| Giardia lamblia | Beta tubulin | 0.039 | 1 | 0.5 |
| Schistosoma mansoni | tubulin subunit beta | 0.039 | 1 | 1 |
| Leishmania major | beta tubulin | 0.039 | 1 | 0.5 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.039 | 1 | 0.5 |
| Echinococcus multilocularis | tubulin beta 1 chain | 0.039 | 1 | 0.5 |
| Leishmania major | beta tubulin | 0.039 | 1 | 0.5 |
| Loa Loa (eye worm) | tubulin beta-1 chain | 0.039 | 1 | 1 |
| Echinococcus multilocularis | beta tubulin | 0.039 | 1 | 0.5 |
| Leishmania major | beta tubulin | 0.039 | 1 | 0.5 |
| Leishmania major | beta tubulin | 0.039 | 1 | 0.5 |
| Brugia malayi | beta-tubulin, identical | 0.039 | 1 | 1 |
| Trypanosoma cruzi | beta tubulin, putative | 0.039 | 1 | 0.5 |
| Trypanosoma brucei | beta tubulin | 0.039 | 1 | 0.5 |
| Trichomonas vaginalis | tubulin epsilon chain, putative | 0.039 | 1 | 0.5 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.039 | 1 | 0.5 |
| Trypanosoma brucei | beta tubulin | 0.039 | 1 | 0.5 |
| Leishmania major | beta tubulin | 0.039 | 1 | 0.5 |
| Schistosoma mansoni | tubulin subunit beta | 0.039 | 1 | 1 |
| Leishmania major | beta tubulin | 0.039 | 1 | 0.5 |
| Plasmodium vivax | tubulin beta chain, putative | 0.039 | 1 | 0.5 |
| Toxoplasma gondii | beta tubulin | 0.039 | 1 | 0.5 |
| Trichomonas vaginalis | tubulin alpha chain, putative | 0.039 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 650 nM | BindingDB_Patents: Binidng Assay. First, amyloid beta peptides (1-40, Peptide Institute, Minoh-shi, Osaka) were dissolved in a 50 mM phosphate buffer containing 100 mM sodium chloride (pH 7.5) such that the concentration of the amyloid beta peptides was 100 mM, and then the solution was left to stand for 16 hours at 30 C., thereby producing amyloid beta peptide aggregates. To these amyloid beta peptide, amyloid beta peptide aggregates that had been prepared in advance by the same method and sonicated for 30 minutes under 28-45-100 KHz variation were added by a 1/1000 quantity, whereby uniform amyloid beta peptide aggregates were prepared.The amyloid beta peptide aggregates prepared by the above method, thioflavin-T, and a measurement compound were added in a 50 mM phosphate buffer (pH 7.4) such that the final concentrations thereof were 1 uM, 3 uM, and 0.02 to 20 uM, respectively. The resultant solution was cause to react for 30 minutes at 23 C. with the light shielded. | 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: CHEMBL3667025
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.