Detailed information for compound 1963000

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 755.598 | Formula: C37H27F10NO5
  • H donors: 0 H acceptors: 2 LogP: 9.71 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(F)c(cc1c1ccc(cc1[C@H]1CC[C@@H]2N1C(=O)O[C@H]2c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F)c1ccc(cc1C)C(=O)OC
  • InChi: 1S/C37H27F10NO5/c1-17-10-18(33(49)52-3)4-6-23(17)25-15-27(31(51-2)16-28(25)38)24-7-5-20(35(39,40)41)14-26(24)29-8-9-30-32(53-34(50)48(29)30)19-11-21(36(42,43)44)13-22(12-19)37(45,46)47/h4-7,10-16,29-30,32H,8-9H2,1-3H3/t29-,30-,32+/m0/s1
  • InChiKey: QCZYYBNFUYYLJQ-LHHUKBANSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cholesteryl ester transfer protein, plasma Starlite/ChEMBL No references

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
Leishmania major beta tubulin 0.0018 0 0.5
Echinococcus granulosus beta tubulin 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.2447 0.2447
Echinococcus granulosus beta tubulin 0.0018 0 0.5
Schistosoma mansoni tubulin subunit beta 0.0018 0 0.5
Onchocerca volvulus 0.0041 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.2447 0.2447
Schistosoma mansoni tubulin subunit beta 0.0018 0 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0018 0 0.5
Onchocerca volvulus 0.0041 1 1
Leishmania major beta tubulin 0.0018 0 0.5
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0023 0.2447 0.2447
Leishmania major beta tubulin 0.0018 0 0.5
Trichomonas vaginalis tubulin, putative 0.0018 0 0.5
Trypanosoma cruzi beta tubulin, putative 0.0018 0 0.5
Schistosoma mansoni tubulin subunit beta 0.0018 0 0.5
Leishmania major beta tubulin 0.0018 0 0.5
Echinococcus multilocularis tubulin beta 1 chain 0.0018 0 0.5
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0041 1 1
Trypanosoma brucei beta tubulin 0.0018 0 0.5
Onchocerca volvulus 0.0041 1 1
Leishmania major beta tubulin 0.0018 0 0.5
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0041 1 1
Schistosoma mansoni tubulin subunit beta 0.0018 0 0.5
Echinococcus granulosus tubulin beta 1 chain 0.0018 0 0.5
Brugia malayi hypothetical protein 0.0023 0.2447 0.2447
Onchocerca volvulus 0.0041 1 1
Entamoeba histolytica tubulin family protein 0.0018 0 0.5
Brugia malayi hypothetical protein 0.0023 0.2447 0.2447
Schistosoma mansoni tubulin subunit beta 0.0018 0 0.5
Echinococcus multilocularis beta tubulin 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0018 0 0.5
Trichomonas vaginalis tubulin epsilon chain, putative 0.0018 0 0.5
Trypanosoma brucei beta tubulin 0.0018 0 0.5
Giardia lamblia Beta tubulin 0.0018 0 0.5
Plasmodium vivax tubulin beta chain, putative 0.0018 0 0.5
Leishmania major beta tubulin 0.0018 0 0.5
Leishmania major beta tubulin 0.0018 0 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0018 0 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0018 0 0.5
Onchocerca volvulus 0.0041 1 1
Plasmodium falciparum tubulin beta chain 0.0018 0 0.5
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0023 0.2447 0.2447
Trichomonas vaginalis tubulin gamma chain, putative 0.0018 0 0.5
Toxoplasma gondii beta-1 tubulin, putative 0.0018 0 0.5
Giardia lamblia Beta tubulin 0.0018 0 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0018 0 0.5
Echinococcus granulosus tubulin beta 4A class IVa 0.0018 0 0.5
Leishmania major beta tubulin 0.0018 0 0.5
Echinococcus granulosus tubulin subunit beta 0.0018 0 0.5
Leishmania major beta tubulin 0.0018 0 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0018 0 0.5
Giardia lamblia Beta tubulin 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.2447 0.2447
Echinococcus granulosus Tubulin beta 2C chain 0.0018 0 0.5
Schistosoma mansoni tubulin subunit beta 0.0018 0 0.5
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0041 1 1
Leishmania major beta tubulin 0.0018 0 0.5
Trichomonas vaginalis tubulin alpha chain, putative 0.0018 0 0.5
Leishmania major beta tubulin 0.0018 0 0.5
Onchocerca volvulus 0.0041 1 1
Toxoplasma gondii beta tubulin 0.0018 0 0.5
Leishmania major beta tubulin 0.0018 0 0.5
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0023 0.2447 0.2447
Leishmania major beta tubulin 0.0018 0 0.5
Echinococcus multilocularis beta tubulin 0.0018 0 0.5
Trypanosoma brucei beta tubulin 0.0018 0 0.5
Trypanosoma brucei beta tubulin 0.0018 0 0.5
Leishmania major beta tubulin 0.0018 0 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.2447 0.2447
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0023 0.2447 0.2447
Echinococcus multilocularis tubulin subunit beta 0.0018 0 0.5
Leishmania major beta tubulin 0.0018 0 0.5
Onchocerca volvulus 0.0041 1 1
Onchocerca volvulus 0.0041 1 1
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0018 0 0.5
Leishmania major beta tubulin 0.0018 0 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0018 0 0.5
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0023 0.2447 0.2447
Echinococcus multilocularis Tubulin beta 2C chain 0.0018 0 0.5
Entamoeba histolytica tubulin family protein 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.2447 0.2447
Echinococcus multilocularis Tubulin beta 2C chain 0.0018 0 0.5
Leishmania major beta tubulin 0.0018 0 0.5
Toxoplasma gondii beta-tubulin, putative 0.0018 0 0.5
Leishmania major beta tubulin 0.0018 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 641 nM BindingDB_Patents: Scintillation Proximity Assay (SPA). First, low density lipoprotein (LDL) (Meridian) was biotinylated by incubating LDL with biotin for 1 hour on ice, after which it was dialyzed to remove free biotin. Then compounds at varying concentrations were incubated with 15 nM CETP (reagent production group, In Vitro Pharmacology, MRL Rahway) and 50 ug/ml of the biotinylated LDL in 50 mM HEPES, 150 mM NaCl, pH 7.4, for 1 hour at 37° C. The reaction was started by adding 3H-cholesterol ester high density lipoprotein (HDL) (American Radiochemicals Corp) at a concentration of ~0.6 nM. The reaction proceeded for 2 hours at 37° C., after which time it was quenched by the addition of 12% acetic acid. PVT streptavadin-coated scintillation proximity beads, which had been brought to room temperature, were then added at a concentration of 4 mg/ml. The assay was then mixed and counted after one half hour in a Microbeta plate reader. 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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