Detailed information for compound 280821

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)cc(cc2)Cl)c1ccc(cc1)O
  • InChi: 1S/C16H11ClO4/c1-20-16-14(19)12-8-10(17)4-7-13(12)21-15(16)9-2-5-11(18)6-3-9/h2-8,18H,1H3
  • InChiKey: LPXSAPZRLTYHQZ-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 Rhodanese-like domain containing protein 0.0658 1 1
Entamoeba histolytica rodhanase-like domain containing protein 0.0658 1 0.5
Schistosoma mansoni tyrosine kinase 0.0142 0.1324 0.1324
Loa Loa (eye worm) hypothetical protein 0.0078 0.0235 0.0216
Schistosoma mansoni m-phase inducer phosphatase(cdc25) 0.0658 1 1
Schistosoma mansoni tyrosine kinase 0.0142 0.1324 0.1324
Trichomonas vaginalis cdc25b, putative 0.0658 1 0.5
Trichomonas vaginalis m-phase inducer phosphatase, putative 0.0658 1 0.5
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative 0.0658 1 0.5
Onchocerca volvulus 0.0658 1 0.5
Trichomonas vaginalis cdc25c, putative 0.0658 1 0.5
Echinococcus multilocularis m phase inducer phosphatase(cdc25) 0.0658 1 1
Echinococcus granulosus m phase inducer phosphatasecdc25 0.0658 1 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0142 0.1324 0.1307
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0142 0.1324 0.1307
Loa Loa (eye worm) hypothetical protein 0.0606 0.9135 0.9134
Trichomonas vaginalis m-phase inducer phosphatase, putative 0.0658 1 0.5
Brugia malayi Protein kinase domain containing protein 0.0079 0.0255 0.0236
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative 0.0658 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0658 1 1
Entamoeba histolytica rodhanase-like domain containing protein 0.0658 1 0.5
Schistosoma mansoni tyrosine kinase 0.0065 0.0019 0.0019
Onchocerca volvulus 0.0658 1 0.5
Echinococcus granulosus insulin receptor 0.0142 0.1324 0.1307
Trichomonas vaginalis cdc25b, putative 0.0658 1 0.5
Echinococcus multilocularis insulin receptor 0.0142 0.1324 0.1307
Schistosoma mansoni tyrosine kinase 0.0065 0.0019 0.0019
Schistosoma mansoni tyrosine kinase 0.0065 0.0019 0.0019
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative 0.0658 1 0.5
Onchocerca volvulus 0.0658 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0606 0.9135 0.9134
Loa Loa (eye worm) TK/INSR protein kinase 0.0142 0.1324 0.1307
Entamoeba histolytica rodhanase-like domain containing protein 0.0658 1 0.5
Onchocerca volvulus 0.0658 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0658 1 1
Brugia malayi Protein kinase domain containing protein 0.0142 0.1324 0.1307

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) = 6 ug ml-1 Minimum drug concentration at which 99% of the polio virus is inhibited ChEMBL. 1847431
ED99 (functional) < 1000 ug ml-1 Minimum drug concentration at which 99% of the rhino virus is inhibited. ChEMBL. 1847431
mD (functional) = 1.5 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) = 0 The ratio of the viral titer of the virus control (reduction factor) to the viral titer in the presence of the maximal non-toxic dose (RF MNTD) of the compound; Value expressed as 10e4.5 ChEMBL. 1847431
TI 99 (functional) = 16.7 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.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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