Detailed information for compound 520679

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 421.461 | Formula: C25H24FNO4
  • H donors: 2 H acceptors: 3 LogP: 4.86 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(c(c1)O)[C@@H]1[C@H](OC(=O)N1c1cccc(c1)F)[C@@H](CCc1ccccc1)O
  • InChi: 1S/C25H24FNO4/c1-16-10-12-20(22(29)14-16)23-24(21(28)13-11-17-6-3-2-4-7-17)31-25(30)27(23)19-9-5-8-18(26)15-19/h2-10,12,14-15,21,23-24,28-29H,11,13H2,1H3/t21-,23-,24-/m1/s1
  • InChiKey: WEUAYOPITIYWCQ-GMKZXUHWSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Niemann-Pick C1-like protein 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206

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 Niemann Pick C1 protein 0.0161 0.3116 0.2967
Loa Loa (eye worm) sugar transporter 0.0316 0.8926 0.8902
Echinococcus granulosus dihydrofolate reductase 0.0345 1 1
Echinococcus multilocularis dihydrofolate reductase 0.0345 1 1
Plasmodium vivax hexose transporter 0.0316 0.8926 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.0572 0.0367
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0316 0.8926 0.8902
Schistosoma mansoni hypothetical protein 0.0316 0.8926 0.844
Echinococcus multilocularis Niemann Pick C1 protein 0.0161 0.3116 0.3116
Toxoplasma gondii facilitative glucose transporter GT1 0.0316 0.8926 1
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0316 0.8926 0.8926
Brugia malayi Dihydrofolate reductase 0.0345 1 1
Echinococcus multilocularis General substrate transporter 0.0272 0.7263 0.7263
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0316 0.8926 0.8902
Schistosoma mansoni glucose transport protein 0.0316 0.8926 0.844
Trichomonas vaginalis conserved hypothetical protein 0.0316 0.8926 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0316 0.8926 0.8902
Echinococcus granulosus General substrate transporter 0.0272 0.7263 0.7203
Schistosoma mansoni glucose transport protein 0.0316 0.8926 0.844
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0132 0.203 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0316 0.8926 0.8902
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0132 0.203 1
Loa Loa (eye worm) dihydrofolate reductase 0.0345 1 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0316 0.8926 0.8926
Echinococcus multilocularis Niemann Pick C1 protein 0.0093 0.0572 0.0572
Echinococcus granulosus Niemann Pick C1 protein 0.0093 0.0572 0.0367
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0316 0.8926 0.8926
Echinococcus multilocularis expressed conserved protein 0.0083 0.0213 0.0213
Brugia malayi Sugar transporter family protein 0.0316 0.8926 0.8861
Plasmodium falciparum hexose transporter 0.0316 0.8926 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0345 1 0.5
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0316 0.8926 0.8926
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0345 1 0.5
Chlamydia trachomatis dihydrofolate reductase 0.0345 1 0.5
Schistosoma mansoni dihydrofolate reductase 0.0345 1 1
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0093 0.0572 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0132 0.203 1
Schistosoma mansoni glucose transport protein 0.0316 0.8926 0.844
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0345 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = -19 % Inhibition of cholesterol absorbtion in chow fed hamster at 3 mg/kg, po ChEMBL. 18063367
Ki (binding) = 16 uM Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane ChEMBL. 18063367
Ki (binding) = 16 uM Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane ChEMBL. 18063367

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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