Detailed information for compound 1027390

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 392.358 | Formula: C22H16O7
  • H donors: 0 H acceptors: 3 LogP: 2.97 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)C(=O)c1coc2c1C(=O)C(=O)c1c2cccc1
  • InChi: 1S/C22H16O7/c1-26-15-8-11(9-16(27-2)22(15)28-3)18(23)14-10-29-21-13-7-5-4-6-12(13)19(24)20(25)17(14)21/h4-10H,1-3H3
  • InChiKey: WMXNPKPZNOMRAP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Loa Loa (eye worm) cytochrome P450 family protein 0.0016 0.0762 0.0762
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.1873 0.1873
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.3982 0.2428
Loa Loa (eye worm) hypothetical protein 0.009 0.8546 0.8546
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.3982 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.2519 0.2519
Loa Loa (eye worm) hypothetical protein 0.0104 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0071 0.6537 0.6252
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.3982 0.2428
Loa Loa (eye worm) hypothetical protein 0.0071 0.6537 0.6537
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0016 0.0762 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0016 0.0762 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.3982 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.3982 0.2428
Brugia malayi Cytochrome P450 family protein 0.0027 0.1873 0.1203
Loa Loa (eye worm) CYP4Cod1 0.0016 0.0762 0.0762
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.3982 0.3486
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.3982 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.3982 1
Brugia malayi Latrophilin receptor protein 2 0.0033 0.2519 0.1902
Schistosoma mansoni hypothetical protein 0.0071 0.6537 0.6668
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.3982 0.3982
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.2519 0.1902
Loa Loa (eye worm) hypothetical protein 0.009 0.8546 0.8546
Loa Loa (eye worm) cytochrome P450 family protein 0.0016 0.0762 0.0762
Leishmania major cytochrome p450-like protein 0.0016 0.0762 0.5
Schistosoma mansoni eyes absent homolog 0.009 0.8546 1
Trypanosoma cruzi cytochrome P450, putative 0.0016 0.0762 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0104 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0104 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.2519 0.2519
Trypanosoma brucei cytochrome P450, putative 0.0016 0.0762 0.5
Brugia malayi hypothetical protein 0.009 0.8546 0.8426

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 0 % Inhibition of human recombinant MMP1 at 100 uM after 1 hr by fluorescence polarization based competition assay ChEMBL. 21719286
Inhibition (binding) = 5 % Inhibition of human peptide deformylase at 100 uM after 1 hr by fluorescence polarization based competition assay ChEMBL. 21719286
Inhibition (binding) = 7 % Inhibition of Escherichia coli peptide deformylase at 100 uM after 1 hr by fluorescence polarization based competition assay ChEMBL. 21719286
Inhibition (binding) = 10 % Inhibition of porcine kidney microsomal aminopeptidase N at 100 uM after 1 hr by fluorescence polarization based competition assay ChEMBL. 21719286

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.