Detailed information for compound 502145

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 523.574 | Formula: C29H33NO8
  • H donors: 2 H acceptors: 5 LogP: 3.3 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)C1=CC[C@@]23[C@@](CC1)(OC(=O)C)[C@@H](CC2)[C@@](OC3=O)(C)/C=C/C=C(/C(=O)Nc1ccccc1O)\C
  • InChi: 1S/C29H33NO8/c1-18(24(33)30-21-9-5-6-10-22(21)32)8-7-14-27(3)23-13-16-28(26(35)38-27)15-11-20(25(34)36-4)12-17-29(23,28)37-19(2)31/h5-11,14,23,32H,12-13,15-17H2,1-4H3,(H,30,33)/b14-7+,18-8+/t23-,27+,28+,29-/m0/s1
  • InChiKey: XCEQOUFPLJJKHE-LZZOSRSJSA-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
Mycobacterium ulcerans oxidoreductase 0.003 0 0.5
Loa Loa (eye worm) flap endonuclease-1 0.0089 0.8501 1
Mycobacterium ulcerans hypothetical protein 0.003 0 0.5
Mycobacterium ulcerans oxidoreductase GMC-type 0.003 0 0.5
Trypanosoma brucei RNA helicase, putative 0.01 1 1
Trichomonas vaginalis flap endonuclease-1, putative 0.0089 0.8501 1
Giardia lamblia Flap structure-specific endonuclease 0.0089 0.8501 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.003 0 0.5
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0089 0.8501 1
Mycobacterium ulcerans membrane-associated oxidoreductase 0.003 0 0.5
Mycobacterium ulcerans FAD-dependent oxidoreductase 0.003 0 0.5
Plasmodium vivax DNA repair protein RAD2, putative 0.0078 0.6848 0.8055
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0089 0.8501 1
Schistosoma mansoni flap endonuclease-1 0.0077 0.671 0.671
Echinococcus granulosus flap endonuclease 1 0.0089 0.8501 1
Plasmodium falciparum flap endonuclease 1 0.0089 0.8501 1
Mycobacterium ulcerans FAD-linked oxidoreductase 0.003 0 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.003 0 0.5
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0089 0.8501 0.8501
Schistosoma mansoni xp-G/rad2 DNA repair endonuclease family 0.0078 0.6848 0.6848
Mycobacterium tuberculosis Possible oxidoreductase 0.003 0 0.5
Mycobacterium ulcerans hypothetical protein 0.003 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0078 0.6848 0.8055
Echinococcus multilocularis DNA repair protein complementing XP G cells 0.0078 0.6848 0.8055
Mycobacterium tuberculosis Probable oxidoreductase 0.003 0 0.5
Mycobacterium ulcerans oxidoreductase 0.003 0 0.5
Mycobacterium leprae possibleputative FAD-linked oxidoreductase 0.003 0 0.5
Mycobacterium ulcerans hypothetical protein 0.003 0 0.5
Echinococcus granulosus DNA repair protein complementing XP G cells 0.0078 0.6848 0.8055
Brugia malayi Flap endonuclease-1 0.0089 0.8501 1
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0089 0.8501 1
Chlamydia trachomatis monooxygenase 0.003 0 0.5
Echinococcus multilocularis flap endonuclease 1 0.0089 0.8501 1
Toxoplasma gondii XPG N-terminal domain-containing protein 0.0078 0.6848 0.8055
Entamoeba histolytica Flap nuclease, putative 0.0089 0.8501 1
Plasmodium falciparum DNA repair protein RAD2, putative 0.0078 0.6848 0.8055
Plasmodium vivax flap endonuclease 1, putative 0.0089 0.8501 1
Mycobacterium tuberculosis Possible oxidoreductase 0.003 0 0.5
Wolbachia endosymbiont of Brugia malayi 2-polyprenyl-6-methoxyphenol 4-hydroxylase 0.003 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) > 5 uM Antiproliferative activity against HMEC1 cells by SRB assay ChEMBL. 18078313
IC50 (functional) > 5 uM Antiproliferative activity against human HL60 cells by SRB assay ChEMBL. 18078313
IC50 (functional) > 5 uM Antiproliferative activity against human A459 cells by SRB assay ChEMBL. 18078313
IC50 (functional) > 5 uM Antiproliferative activity against human HL60 cells by SRB assay ChEMBL. 18078313

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18078313

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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