Detailed information for compound 1720358

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 318.368 | Formula: C17H22N2O4
  • H donors: 0 H acceptors: 1 LogP: 1.14 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)c2c(c1)oc(cc2=O)CN1CCN(CC1)C
  • InChi: 1S/C17H22N2O4/c1-18-4-6-19(7-5-18)11-13-8-14(20)17-15(22-3)9-12(21-2)10-16(17)23-13/h8-10H,4-7,11H2,1-3H3
  • InChiKey: DHDNBIYEOXCWPZ-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
Mycobacterium leprae conserved hypothetical protein 0.035 0.2568 0.5
Mycobacterium ulcerans hypothetical protein 0.0081 0.0333 0.1297
Loa Loa (eye worm) hypothetical protein 0.1245 1 1
Mycobacterium tuberculosis Probable 3-hydroxyacyl-thioester dehydratase HtdY 0.0081 0.0333 0.1297
Treponema pallidum 4'-phosphopantetheinyl transferase 0.035 0.2568 0.5
Mycobacterium tuberculosis Probable dehydrogenase. Possible 2-enoyl acyl-CoA hydratase. 0.0081 0.0333 0.1297
Trypanosoma brucei hypothetical protein, conserved 0.035 0.2568 0.5
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.035 0.2568 1
Onchocerca volvulus 0.1245 1 0.5
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.035 0.2568 1
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.035 0.2568 1
Echinococcus granulosus L aminoadipate semialdehyde 0.1245 1 0.5
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.1245 1 0.5
Leishmania major phosphopantetheinyl transferase-like protein 0.035 0.2568 0.5
Loa Loa (eye worm) hypothetical protein 0.0081 0.0333 0.0333
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.035 0.2568 0.5
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.035 0.2568 0.5
Toxoplasma gondii sterol carrier protein-2 HAD-2SCP-2 0.0073 0.0264 0.0783
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.035 0.2568 0.5
Brugia malayi maoC like domain containing protein 0.0081 0.0333 0.0333
Mycobacterium ulcerans dehydratase 0.0081 0.0333 0.1297
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.035 0.2568 1
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.035 0.2568 0.5
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.035 0.2568 1
Echinococcus multilocularis L aminoadipate semialdehyde 0.1245 1 0.5
Entamoeba histolytica hypothetical protein 0.035 0.2568 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 10 % Antiinflammatory activity in human PMA-activated THP1 cells assessed as inhibition of LPS-induced TNFalpha production at 10 uM incubated for 30 mins prior to LPS-challenge measured after 24 hrs by ELISA relative to control ChEMBL. 22981334
MIC (functional) = 70 ug ml-1 Antifungal activity against Candida albicans MTCC 227 after 2 to 3 days by modified agar well diffusion method ChEMBL. 22981334
MIC (functional) = 90 ug ml-1 Antibacterial activity against Escherichia coli MTCC 443 after 24 hrs by modified agar well diffusion method ChEMBL. 22981334

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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