Detailed information for compound 60880

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 419.266 | Formula: C20H19BrO5
  • H donors: 0 H acceptors: 1 LogP: 4.36 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC1=C[C@@]23C[C@@H](OC2=C(C1=O)Br)C[C@@H]([C@H]3C)c1ccc2c(c1)OCO2
  • InChi: 1S/C20H19BrO5/c1-10-13(11-3-4-14-15(5-11)25-9-24-14)6-12-7-20(10)8-16(23-2)18(22)17(21)19(20)26-12/h3-5,8,10,12-13H,6-7,9H2,1-2H3/t10-,12+,13+,20-/m1/s1
  • InChiKey: DJNIILYGNAXATJ-SKNNYEEJSA-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
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0122 0.1685 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0122 0.1685 1
Onchocerca volvulus 0.0328 0.6172 0.5
Loa Loa (eye worm) FKBP5 protein 0.0122 0.1685 0.2686
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0122 0.1685 0.5
Loa Loa (eye worm) hypothetical protein 0.0308 0.5742 0.9152
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0122 0.1685 0.5
Trichomonas vaginalis fk506-binding protein, putative 0.0122 0.1685 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0122 0.1685 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0122 0.1685 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0122 0.1685 0.5
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0122 0.1685 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0122 0.1685 0.5
Echinococcus multilocularis fk506 binding protein 0.0122 0.1685 1
Schistosoma mansoni immunophilin 0.0122 0.1685 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0105 0.1321 0.7838
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0399 0.7717 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0122 0.1685 0.5
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0122 0.1685 0.5
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0122 0.1685 0.2686
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0105 0.1321 0.7838
Schistosoma mansoni immunophilin 0.0122 0.1685 1
Loa Loa (eye worm) hypothetical protein 0.0308 0.5742 0.9152
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0122 0.1685 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0122 0.1685 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0122 0.1685 0.5
Brugia malayi Protein-tyrosine phosphatase 0.0352 0.6704 1
Leishmania major fk506-binding protein 1-like protein 0.0122 0.1685 0.5
Loa Loa (eye worm) hypothetical protein 0.0332 0.6274 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0122 0.1685 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0122 0.1685 0.5
Loa Loa (eye worm) hypothetical protein 0.0308 0.5742 0.9152
Schistosoma mansoni immunophilin 0.0105 0.1321 0.7838
Trichomonas vaginalis immunophilin, putative 0.0122 0.1685 0.5
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0122 0.1685 0.5
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0399 0.7717 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0122 0.1685 1
Loa Loa (eye worm) hypothetical protein 0.0105 0.1321 0.2105
Leishmania major peptidylprolyl isomerase-like protein 0.0122 0.1685 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0122 0.1685 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 0 % Inhibition of human recombinant interstitial collagenase MMP-1 at 10 uM ChEMBL. No reference
Inhibition (binding) = 0 % Inhibition of human recombinant interstitial collagenase MMP-1 at 10 uM ChEMBL. No reference
Inhibition (binding) = 22 % Inhibition of human recombinant 92 kDa gelatinase MMP-9 at 10 uM ChEMBL. No reference
Inhibition (binding) = 22 % Inhibition of human recombinant 92 kDa gelatinase MMP-9 at 10 uM ChEMBL. No reference
Inhibition (binding) = 38 % Inhibition of human recombinant matrix metalloproteinase-3 (Stromelysin) at 10 uM ChEMBL. No reference
Inhibition (binding) = 38 % Inhibition of human recombinant matrix metalloproteinase-3 (Stromelysin) at 10 uM 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

No literature references available for this target.

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