Detailed information for compound 280820
Basic information
Technical information
- Name: Unnamed compound
- MW: 302.709 | Formula: C16H11ClO4
-
H donors: 1
H acceptors: 2
LogP: 3.63
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: COc1c(oc2c(c1=O)ccc(c2)Cl)c1ccc(cc1)O
- InChi: 1S/C16H11ClO4/c1-20-16-14(19)12-7-4-10(17)8-13(12)21-15(16)9-2-5-11(18)6-3-9/h2-8,18H,1H3
- InChiKey: PZAXKBYPGZOMEQ-UHFFFAOYSA-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 |
|---|---|---|---|---|
| Brugia malayi | hypothetical protein | 0.0065 | 0.2497 | 0.7409 |
| Echinococcus granulosus | Ankyrin | 0.0014 | 0.0006 | 0.0006 |
| Echinococcus multilocularis | jun protein | 0.0082 | 0.337 | 0.337 |
| Echinococcus granulosus | jun protein | 0.0082 | 0.337 | 0.337 |
| Schistosoma mansoni | hypothetical protein | 0.0067 | 0.2608 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.008 | 0.3258 | 1 |
| Schistosoma mansoni | retinoblastoma-binding protein 4 (rbbp4) | 0.0014 | 0.0006 | 0.0023 |
| Echinococcus multilocularis | nuclear factor of activated T cells 5 | 0.0216 | 1 | 1 |
| Brugia malayi | bZIP transcription factor family protein | 0.0082 | 0.337 | 1 |
| Onchocerca volvulus | 0.0065 | 0.2497 | 0.5 | |
| Echinococcus multilocularis | Ankyrin | 0.0014 | 0.0006 | 0.0006 |
| Schistosoma mansoni | jun-related protein | 0.0067 | 0.2608 | 1 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription factor | 0.0082 | 0.337 | 0.337 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription factor | 0.0082 | 0.337 | 0.337 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| CyD50 (ADMET) | = 100 ug ml-1 | Cytotoxic dose at which 50% growth of normal cells is inhibited | ChEMBL. | 1847431 |
| CyD50 (functional) | = 100 ug ml-1 | Cytotoxic dose at which 50% growth of normal cells is inhibited against rhino virus infection. | ChEMBL. | 1847431 |
| ED99 (functional) | = 7 ug ml-1 | Minimum drug concentration at which 99% of the polio virus is inhibited | ChEMBL. | 1847431 |
| ED99 (functional) | = 25 ug ml-1 | Minimum drug concentration at which 99% of the rhino virus is inhibited. | ChEMBL. | 1847431 |
| mD (functional) | = 20 ug ml-1 | Minimal dose which produces titer reduction at 10 ug/mL (mD RF10e3) | ChEMBL. | 1847431 |
| MNTD (functional) | = 100 ug ml-1 | Maximal non-toxic dose (MNTD) that shows antiviral activity. | ChEMBL. | 1847431 |
| RF (functional) | = 10000 | The ratio of the poliovirus viral titer of the virus control (reduction factor) to the viral titer in the presence of the maximal non-toxic dose (RF MNTD) | ChEMBL. | 1847431 |
| TI 99 (functional) | = 4 | Therapeutic Index measured as the ratio of CyD50(rhino)/ED99(rhino) values. | ChEMBL. | 1847431 |
| TI 99 (functional) | = 14.3 | Therapeutic Index measured as the ratio of CyD50(polio) / ED99(polio) values | ChEMBL. | 1847431 |
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: CHEMBL163467
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.