Detailed information for compound 1396855

Basic information

Technical information
  • TDR Targets ID: 1396855
  • Name: 3-(3,5-dimethyl-7-oxopyrano[5,6-f][1]benzoxol -6-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamid e
  • MW: 419.47 | Formula: C25H25NO5
  • H donors: 1 H acceptors: 2 LogP: 4.04 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
  • InChi: 1S/C25H25NO5/c1-15-14-30-22-13-23-21(12-20(15)22)16(2)19(25(28)31-23)8-9-24(27)26-11-10-17-4-6-18(29-3)7-5-17/h4-7,12-14H,8-11H2,1-3H3,(H,26,27)
  • InChiKey: UNPJGSCZLSQTCW-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-(3,5-dimethyl-7-oxo-pyrano[5,6-f]benzofuran-6-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
  • 3-(3,5-dimethyl-7-oxo-6-pyrano[5,6-f]benzofuranyl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
  • 3-(7-keto-3,5-dimethyl-pyrano[5,6-f]benzofuran-6-yl)-N-[2-(4-methoxyphenyl)ethyl]propionamide
  • 3-(3,5-dimethyl-7-oxo-pyrano[5,6-f][1]benzoxol-6-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
  • D146-0021
  • NCGC00116360-01
  • ZINC02149991
  • STOCK1N-38281

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504

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 Probable dehydrogenase 0.0924 0.5047 0.8206
Echinococcus granulosus thioredoxin glutathione reductase 0.076 0.385 0.8781
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0924 0.5047 0.8206
Plasmodium vivax thioredoxin reductase, putative 0.0757 0.383 1
Loa Loa (eye worm) thioredoxin reductase 0.0757 0.383 0.5
Leishmania major trypanothione reductase 0.0757 0.383 1
Mycobacterium tuberculosis Probable reductase 0.0924 0.5047 0.8206
Echinococcus granulosus microtubule associated protein 2 0.0833 0.4385 1
Plasmodium falciparum thioredoxin reductase 0.0757 0.383 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0924 0.5047 0.8206
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.1075 0.615 1
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.4385 0.4385
Trypanosoma cruzi trypanothione reductase, putative 0.0757 0.383 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.1075 0.615 1
Plasmodium falciparum glutathione reductase 0.0757 0.383 1
Brugia malayi Thioredoxin reductase 0.0757 0.383 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.1075 0.615 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.076 0.385 0.8781
Mycobacterium tuberculosis Probable oxidoreductase 0.1075 0.615 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0924 0.5047 0.8206
Toxoplasma gondii thioredoxin reductase 0.0757 0.383 1
Plasmodium vivax glutathione reductase, putative 0.0757 0.383 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0924 0.5047 0.8206
Trypanosoma brucei trypanothione reductase 0.0757 0.383 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0757 0.383 0.6227
Loa Loa (eye worm) glutathione reductase 0.0757 0.383 0.5
Brugia malayi glutathione reductase 0.0757 0.383 1
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.4385 1

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 0.0708 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 63.0957 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

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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