Detailed information for compound 1727703

Basic information

Technical information
  • TDR Targets ID: 1727703
  • Name: 2-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2 -g]chromen-6-yl)propanoylamino]-3-phenylpropa noic acid
  • MW: 489.56 | Formula: C29H31NO6
  • H donors: 2 H acceptors: 4 LogP: 5.37 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC(C(=O)O)Cc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
  • InChi: 1S/C29H31NO6/c1-16-19(11-12-24(31)30-23(27(32)33)13-18-9-7-6-8-10-18)28(34)36-26-17(2)25-21(14-20(16)26)22(15-35-25)29(3,4)5/h6-10,14-15,23H,11-13H2,1-5H3,(H,30,31)(H,32,33)
  • InChiKey: KIEVDFRSMMJDAN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[3-(3-tert-butyl-5,9-dimethyl-7-oxo-furo[3,2-g]chromen-6-yl)propanoylamino]-3-phenyl-propanoic acid
  • 2-[[3-(3-tert-butyl-5,9-dimethyl-7-oxo-6-furo[3,2-g]chromenyl)-1-oxopropyl]amino]-3-phenylpropanoic acid
  • 2-[3-(3-tert-butyl-7-keto-5,9-dimethyl-furo[3,2-g]chromen-6-yl)propanoylamino]-3-phenyl-propionic acid

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 granulosus jumonji domain containing protein 0.004 0.0434 0.0658
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0195 0.6416 0.9729
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1299 0.7321
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0233 0.0354
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0094 0.2521 0.3823
Echinococcus granulosus ecdysone induced protein 78C 0.0199 0.6595 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0195 0.6416 0.9729
Brugia malayi TAR-binding protein 0.0062 0.1299 0.5155
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.014 0.4318 0.5
Brugia malayi RNA binding protein 0.0062 0.1299 0.5155
Loa Loa (eye worm) TAR-binding protein 0.0062 0.1299 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0094 0.2521 0.3823
Loa Loa (eye worm) hypothetical protein 0.0034 0.0187 0.144
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.0233 0.0354
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1299 0.7321
Brugia malayi jmjC domain containing protein 0.0094 0.2521 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0233 0.1313
Brugia malayi jmjC domain containing protein 0.0035 0.0233 0.0925
Schistosoma mansoni jumonji domain containing protein 0.0075 0.1775 1
Echinococcus multilocularis tar DNA binding protein 0.0062 0.1299 0.197
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0233 0.1313
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.118 0.9079
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0787 0.312
Echinococcus granulosus tar DNA binding protein 0.0062 0.1299 0.197
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1299 0.7321
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.1299 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0787 0.312
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1299 0.7321
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0187 0.0742
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.014 0.4318 0.5
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0434 0.0658
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0787 0.6053
Loa Loa (eye worm) RNA binding protein 0.0062 0.1299 1
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.1299 0.5155
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0233 0.1794
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1299 0.7321
Schistosoma mansoni hypothetical protein 0.0034 0.0187 0.1054
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.014 0.4318 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0787 0.6053
Echinococcus multilocularis ecdysone induced protein 78C 0.0199 0.6595 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0792 0.6092

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.06 mM Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleotides as substrate preincubated for 20 mins before substrate addition measured after 20 mins by electrophoretic mobility shift assay ChEMBL. 23414143

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

1 literature reference was collected for this gene.

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