Detailed information for compound 1854565

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 300.349 | Formula: C18H20O4
  • H donors: 0 H acceptors: 0 LogP: 4.08 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1)OC)/C=C/c1cc(OC)ccc1OC
  • InChi: 1S/C18H20O4/c1-19-15-9-10-17(21-3)14(11-15)6-5-13-7-8-16(20-2)12-18(13)22-4/h5-12H,1-4H3/b6-5+
  • InChiKey: CGXNGPNYZHFKKZ-AATRIKPKSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 1, subfamily B, polypeptide 1 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 1 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 1 512 aa 505 aa 26.7 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) acyl-CoA desaturase 0.071 0.5 0.5
Plasmodium falciparum stearoyl-CoA desaturase 0.071 0.5 0.5
Leishmania major stearic acid desaturase, putative 0.071 0.5 0.5
Trypanosoma brucei fatty acid desaturase, putative 0.071 0.5 0.5
Onchocerca volvulus 0.071 0.5 0.5
Onchocerca volvulus 0.071 0.5 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.071 0.5 0.5
Leishmania major fatty-acid desaturase, putative 0.071 0.5 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.071 0.5 0.5
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.071 0.5 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.071 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.8 uM Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay LITERATURE. 28126440
FC (binding) = 12.9 Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay relative to control LITERATURE. 28126440
IC50 (ADMET) = 3.51 nM Inhibition of human CYP1A1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis ChEMBL. No reference
IC50 (ADMET) = 302 nM Inhibition of human CYP1A2 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis ChEMBL. No reference
IC50 (binding) = 350 nM Inhibition of human CYP1B1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis 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.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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