Detailed information for compound 1506572

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 342.346 | Formula: C18H18N2O5
  • H donors: 1 H acceptors: 2 LogP: 2.87 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cn1)C(=O)c1cc2c([nH]1)cc(c(c2OC)OC)OC
  • InChi: 1S/C18H18N2O5/c1-22-14-8-12-11(17(24-3)18(14)25-4)7-13(20-12)16(21)10-5-6-15(23-2)19-9-10/h5-9,20H,1-4H3
  • InChiKey: ZQJVXFNONUDIJR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 tuberculosis Conserved protein 0.005 0.2563 0.2409
Toxoplasma gondii aldo-keto reductase 0.005 0.2563 0.2409
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0.0203 0.0203
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0011 0.0203 0.0203
Toxoplasma gondii aldo/keto reductase family oxidoreductase 0.005 0.2563 0.2409
Schistosoma mansoni potassium channel beta 0.005 0.2563 0.2409
Leishmania major aldo/keto reductase, putative,aldo/keto reductase family-like protein 0.005 0.2563 0.2409
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.0203 0.0203
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0011 0.0203 0.0203
Echinococcus granulosus multidrug resistance protein 1 0.0011 0.0203 0.0203
Echinococcus granulosus multidrug resistance protein 1 0.0011 0.0203 0.0203
Loa Loa (eye worm) multidrug resistance protein 3 0.0011 0.0203 0.0007
Echinococcus multilocularis ATP binding cassette sub family B 0.0011 0.0196 0.0196
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0011 0.0203 0.0203
Trichomonas vaginalis aldo-keto reductase, putative 0.005 0.2563 0.2563
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.0203 0.0203
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.0203 0.0203
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.005 0.2563 0.2415
Loa Loa (eye worm) hypothetical protein 0.0011 0.0203 0.0007
Loa Loa (eye worm) hypothetical protein 0.0011 0.0203 0.0007
Trichomonas vaginalis ABC transporter, putative 0.0011 0.0203 0.0203
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.005 0.2563 1
Entamoeba histolytica alcohol dehydrogenase, putative 0.005 0.2563 0.2409
Echinococcus granulosus aldehyde reductase 0.0124 0.6968 0.6968
Trichomonas vaginalis ABC transporter, putative 0.0011 0.0203 0.0203
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0.0203 0.0203
Trichomonas vaginalis alcohol dehydrogenase, putative 0.005 0.2563 0.2563
Echinococcus multilocularis voltage gated potassium channel subunit 0.005 0.2563 0.2563
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0.0203 0.0203
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0011 0.0203 0.0007
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0.0203 0.0203
Trichomonas vaginalis abcb9, putative 0.0011 0.0203 0.0203
Mycobacterium leprae Conserved hypothetical protein 0.0124 0.6968 0.5922
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0.0203 0.0203
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0.0203 0.0203
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0011 0.0203 0.0203
Trichomonas vaginalis aldo-keto reductase, putative 0.005 0.2563 0.2563
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0011 0.0203 0.0203
Entamoeba histolytica alcohol dehydrogenase, putative 0.005 0.2563 0.2409
Brugia malayi NADH-dependent xylose reductase 0.005 0.2563 0.2409
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.0203 0.0203
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.0203 0.0203
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0011 0.0203 0.0203
Onchocerca volvulus 0.005 0.2563 0.2409
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0011 0.0196 0.0196
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0.0203 0.0203
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0.0203 0.0203
Trichomonas vaginalis taga, putative 0.0011 0.0203 0.0203
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0.0203 0.0203
Trichomonas vaginalis abcb9, putative 0.0011 0.0203 0.0203
Plasmodium vivax aldehyde reductase, putative 0.005 0.2563 1
Trichomonas vaginalis aldo-keto reductase, putative 0.005 0.2563 0.2563
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0011 0.0203 0.0203
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0011 0.0203 0.0203
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0011 0.0203 0.5
Echinococcus multilocularis multidrug resistance protein 1 0.0011 0.0203 0.0203
Toxoplasma gondii oxidoreductase, aldo/keto reductase family protein 0.005 0.2563 0.2409
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.0203 0.0203
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0011 0.0203 0.0203
Trichomonas vaginalis ABC transporter, putative 0.0011 0.0203 0.0203
Brugia malayi glutamate-cysteine ligase modifier subunit 0.005 0.2563 0.2409
Echinococcus granulosus voltage gated potassium channel subunit 0.005 0.2563 0.2563
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.0203 0.0203
Plasmodium falciparum aldo-keto reductase, putative 0.005 0.2563 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0011 0.0203 0.0203
Echinococcus multilocularis aldehyde reductase 0.0124 0.6968 0.6968
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0.0203 0.0203
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0.0203 0.0203
Echinococcus granulosus multidrug resistance protein 1 0.0011 0.0203 0.0203
Trichomonas vaginalis conserved hypothetical protein 0.005 0.2563 0.2563
Plasmodium falciparum aldehyde reductase, putative 0.005 0.2563 1
Trichomonas vaginalis ABC transporter, putative 0.0011 0.0203 0.0203
Trichomonas vaginalis abcb9, putative 0.0011 0.0203 0.0203
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.0203 0.0203
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0011 0.0203 0.0203
Echinococcus granulosus aldo keto reductase family 1, member B4 0.005 0.2563 0.2563
Echinococcus multilocularis multidrug resistance protein 1 0.0011 0.0203 0.0203
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0.0203 0.0203

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 50 uM Cytotoxicity against mouse B16 cells assessed as reduction in cell viability after 48 hrs by MTT assay ChEMBL. 21112130

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.