Detailed information for compound 1678140

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 327.417 | Formula: C20H25NO3
  • H donors: 0 H acceptors: 0 LogP: 3.66 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CCN1CCc2c(C1)cc(c(c2)OC)OC
  • InChi: 1S/C20H25NO3/c1-22-18-6-4-15(5-7-18)8-10-21-11-9-16-12-19(23-2)20(24-3)13-17(16)14-21/h4-7,12-13H,8-11,14H2,1-3H3
  • InChiKey: CQLWHPMAMUBLNG-UHFFFAOYSA-N  


Substructure search Similarity search

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
Trypanosoma cruzi C-14 sterol reductase, putative 0.0057 0.0669 0.5
Echinococcus granulosus chromobox protein 2 0.0129 0.1996 0.3253
Echinococcus granulosus histone acetyltransferase MYST2 0.0063 0.0769 0.1147
Schistosoma mansoni Lamin B receptor (ERG24) 0.0057 0.0669 0.0573
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.0214 0.3573 0.5962
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0063 0.0769 0.1147
Echinococcus granulosus polycomb protein SCMH1 0.0174 0.2828 0.4682
Echinococcus multilocularis SAM and MBT domain containing protein 0.0251 0.4271 0.7161
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0075 0.0991 0.1527
Echinococcus multilocularis polycomb protein SCMH1 0.0174 0.2828 0.4682
Schistosoma mansoni jumonji/arid domain-containing protein 0.0061 0.0735 0.064
Echinococcus multilocularis histone acetyltransferase MYST2 0.0063 0.0769 0.1147
Brugia malayi mbt repeat family protein 0.0181 0.2959 0.5001
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.0214 0.3573 0.5962
Schistosoma mansoni jumonji/arid domain-containing protein 0.0061 0.0735 0.064
Trypanosoma cruzi C-14 sterol reductase, putative 0.0057 0.0669 0.5
Brugia malayi mbt repeat family protein 0.0298 0.5147 1
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0298 0.5147 1
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.034 0.5924 1
Echinococcus granulosus SAM and MBT domain containing protein 0.0251 0.4271 0.7161
Schistosoma mansoni sex comb on midleg homolog 0.0174 0.2828 0.2754
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0251 0.4271 0.4212
Loa Loa (eye worm) mbt repeat family protein 0.0181 0.2959 0.239
Echinococcus granulosus lamin b receptor 0.0057 0.0669 0.0974
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0063 0.0769 0.1147
Schistosoma mansoni sex comb on midleg homolog 0.0174 0.2828 0.2754
Toxoplasma gondii PLU-1 family protein 0.0029 0.014 1
Loa Loa (eye worm) hypothetical protein 0.0298 0.5147 0.4779
Echinococcus multilocularis lamin b receptor 0.0057 0.0669 0.0974
Echinococcus multilocularis chromobox protein 2 0.0129 0.1996 0.3253
Trypanosoma brucei C-14 sterol reductase, putative 0.0057 0.0669 0.5
Schistosoma mansoni hypothetical protein 0.0214 0.3573 0.3507
Brugia malayi jmjC domain containing protein 0.0089 0.1268 0.1139
Leishmania major C-14 sterol reductase, putative 0.0057 0.0669 0.5
Loa Loa (eye worm) hypothetical protein 0.0556 0.9931 1
Echinococcus granulosus lysine specific demethylase 5A 0.0061 0.0735 0.1089
Loa Loa (eye worm) jmjC domain-containing protein 0.0089 0.1268 0.0544
Schistosoma mansoni myelin transcription factor 1 myt1 0.0063 0.0769 0.0674
Schistosoma mansoni chromobox protein 0.0129 0.1996 0.1914
Trypanosoma cruzi sterol C-24 reductase, putative 0.0057 0.0669 0.5
Echinococcus multilocularis lysine specific demethylase 5A 0.0051 0.0547 0.0766
Leishmania major sterol C-24 reductase, putative 0.0057 0.0669 0.5
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0075 0.0991 0.1527
Echinococcus granulosus endonuclease exonuclease phosphatase 0.034 0.5924 1
Trypanosoma cruzi sterol C-24 reductase, putative 0.0057 0.0669 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) Antibacterial activity against Escherichia coli DSM 426 after 36 hrs by disc diffusion method ChEMBL. 22882119
IC50 (ADMET) > 50 uM Cytotoxicity against human HL60 cells after 24 hrs by MTT assay ChEMBL. 22882119
Inhibition (binding) Inhibition of delta8,7-isomerase in human HL60 cells assessed as accumulation of zymostenol at 1 uM after 24 hrs by GC/MS analysis ChEMBL. 22882119
Inhibition (binding) Inhibition of delta8,7-isomerase in human HL60 cells assessed as accumulation of zymostenol at 50 uM after 24 hrs by GC/MS analysis ChEMBL. 22882119
Inhibition (binding) Inhibition of 7-dehydrocholesterol reductase in human HL60 cells assessed as accumulation of 7-dehydrocholesterol at 50 uM after 24 hrs by GC/MS analysis ChEMBL. 22882119
Inhibition (binding) Inhibition of 7-dehydrocholesterol reductase in human HL60 cells assessed as accumulation of 7-dehydrocholesterol at 1 uM after 24 hrs by GC/MS analysis ChEMBL. 22882119
MIC (ADMET) > 20 ug ml-1 Antimicrobial activity against Saccharomyces cerevisiae DSM 1333 after 48 hrs ChEMBL. 22882119

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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