Detailed information for compound 209524

Basic information

Technical information
  • TDR Targets ID: 209524
  • Name: 7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2 -enoxy]chromen-2-one
  • MW: 312.317 | Formula: C18H16O5
  • H donors: 0 H acceptors: 2 LogP: 2.75 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1ccc2c(o1)cc(cc2)OC/C=C/C1=CC(=O)C(O1)(C)C
  • InChi: 1S/C18H16O5/c1-18(2)16(19)11-14(23-18)4-3-9-21-13-7-5-12-6-8-17(20)22-15(12)10-13/h3-8,10-11H,9H2,1-2H3/b4-3+
  • InChiKey: BAELQMYRLYWOLC-ONEGZZNKSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 7-[(E)-3-(5,5-dimethyl-4-oxo-2-furyl)allyloxy]chromen-2-one
  • 7-[(E)-3-(5,5-dimethyl-4-oxo-2-furyl)allyloxy]-1-benzopyran-2-one
  • 7-[(E)-3-(5,5-dimethyl-4-oxo-furan-2-yl)prop-2-enoxy]chromen-2-one
  • 7-[(E)-3-(4-keto-5,5-dimethyl-2-furyl)allyloxy]coumarin
  • 7-[(E)-3-(5,5-dimethyl-4-oxo-2-furyl)prop-2-enoxy]chromen-2-one
  • 7-[(E)-3-(5,5-dimethyl-4-oxo-2-furyl)prop-2-enoxy]-2-chromenone
  • 7-[(E)-3-(4-keto-5,5-dimethyl-2-furyl)prop-2-enoxy]coumarin

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens monoamine oxidase B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) Get druggable targets OG5_130722 All targets in OG5_130722
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH Get druggable targets OG5_130722 All targets in OG5_130722
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH Get druggable targets OG5_130722 All targets in OG5_130722

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi amine oxidase, flavin-containing family protein monoamine oxidase B 520 aa 462 aa 19.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus dihydrofolate reductase 0.7537 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.4539 0.5838 1
Brugia malayi Dihydrofolate reductase 0.7537 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.4539 0.5838 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.7537 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.4539 0.5838 0.5
Chlamydia trachomatis dihydrofolate reductase 0.7537 1 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1324 0.1375 0.1375
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.7537 1 1
Mycobacterium tuberculosis Hypothetical protein 0.063 0.0411 0.0411
Trichomonas vaginalis conserved hypothetical protein 0.063 0.0411 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.4539 0.5838 0.5
Schistosoma mansoni dihydrofolate reductase 0.7537 1 1
Mycobacterium ulcerans thymidylate synthase 0.1324 0.1375 0.1344
Onchocerca volvulus 0.1324 0.1375 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.7537 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.7537 1 1
Echinococcus multilocularis dihydrofolate reductase 0.7537 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.4539 0.5838 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.4539 0.5838 0.5
Brugia malayi thymidylate synthase 0.1324 0.1375 0.1005

Activities

Activity type Activity value Assay description Source Reference
cLogP (ADMET) = 3.25 Partition coefficient of compound was determined ChEMBL. 12443774
IC50 (binding) = -7.55 Inhibitory potency of the compound against Monoamine oxidase B ChEMBL. 12443774
IC50 (binding) = -4.62 Inhibitory potency of the compound against Monoamine oxidase A ChEMBL. 12443774
IC50 (binding) = 7.55 Inhibition of MAO-B (unknown origin) ChEMBL. 23517722
Log IC50 (binding) = 4.62 Inhibitory potency of the compound against Monoamine oxidase A ChEMBL. 12443774
Log IC50 (binding) = 7.55 Inhibitory potency of the compound against Monoamine oxidase B ChEMBL. 12443774

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

2 literature references were collected for this gene.

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