Detailed information for compound 330520

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 304.338 | Formula: C17H20O5
  • H donors: 0 H acceptors: 2 LogP: 2.86 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)/C=C/C[C@H]1OCCC[C@@H]1OC(=O)c1ccccc1
  • InChi: 1S/C17H20O5/c1-20-16(18)11-5-9-14-15(10-6-12-21-14)22-17(19)13-7-3-2-4-8-13/h2-5,7-8,11,14-15H,6,9-10,12H2,1H3/b11-5+/t14-,15+/m1/s1
  • InChiKey: ICBIIFKEAUJIEM-BKTZVYDRSA-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
Echinococcus multilocularis caspase 2 0.0367 0.2068 0.2068
Loa Loa (eye worm) matrixin family protein 0.0185 0.0258 0.0258
Schistosoma mansoni caspase-7 (C14 family) 0.0302 0.1422 0.1422
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0302 0.1422 0.1422
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.1165 1 1
Echinococcus granulosus caspase 2 0.0367 0.2068 0.2068
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.1 0.8364 0.5
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0278 0.1184 0.1184
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.1165 1 1
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0307 0.147 0.147
Echinococcus multilocularis caspase 0.0302 0.1422 0.1422
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.1 0.8364 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0278 0.1184 0.1184
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.1165 1 1
Brugia malayi hypothetical protein 0.0208 0.0488 0.0488
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.1165 1 1
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.1165 1 0.5
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.1165 1 1
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.1165 1 1
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.1165 1 1
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.1 0.8364 1
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.1 0.8364 1
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.1 0.8364 1
Brugia malayi Matrixin family protein 0.0185 0.0258 0.0258
Schistosoma mansoni caspase-3 (C14 family) 0.0302 0.1422 0.1422
Schistosoma mansoni hypothetical protein 0.0208 0.0488 0.0488
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.1165 1 1
Loa Loa (eye worm) hypothetical protein 0.0367 0.2068 0.2068
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.1165 1 1
Schistosoma mansoni caspase-7 (C14 family) 0.0367 0.2068 0.2068
Onchocerca volvulus 0.0208 0.0488 0.1946
Echinococcus granulosus apoptotic protease activating factor 1 0.0208 0.0488 0.0488
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.1165 1 1
Echinococcus granulosus caspase 0.0302 0.1422 0.1422
Echinococcus multilocularis apoptotic protease activating factor 1 0.0208 0.0488 0.0488
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.036 0.1995 0.2334
Loa Loa (eye worm) hypothetical protein 0.0208 0.0488 0.0488
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.1165 1 1
Brugia malayi Cell death protein 3 precursor 0.0367 0.2068 0.2068
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0302 0.1422 0.1422
Loa Loa (eye worm) matrixin family protein 0.017 0.0106 0.0106
Onchocerca volvulus Cell death protein 3 homolog 0.0367 0.2068 1

Activities

Activity type Activity value Assay description Source Reference
cLogP = 2.896 The octanol/water partition coefficient expressed in logarithmic form ChEMBL. 15990300
GI50 (functional) NA 0 uM Concentration required for 50% reduction of cellular net growth of HL60 human leukemia cells; na=no activity ChEMBL. 15990300
GI50 (functional) NA 0 uM Concentration required for 50% reduction of cellular net growth of MCF-7 human breast cancer cells ChEMBL. 15990300

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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