Detailed information for compound 1976538

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 568.887 | Formula: C25H21ClF8N2O2
  • H donors: 2 H acceptors: 2 LogP: 6.95 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1cc(cc(c1)C(c1ccc(cn1)Cl)(Cc1ccccc1)CNC[C@H](C(F)(F)F)O)OC(C(F)F)(F)F
  • InChi: 1S/C25H21ClF8N2O2/c26-17-6-7-20(36-12-17)23(11-15-4-2-1-3-5-15,14-35-13-21(37)24(30,31)32)16-8-18(27)10-19(9-16)38-25(33,34)22(28)29/h1-10,12,21-22,35,37H,11,13-14H2/t21-,23?/m1/s1
  • InChiKey: WPWXSAZBPXWZGR-FKHAVUOCSA-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
Echinococcus granulosus Tubulin beta 2C chain 0.0027 0 0.5
Entamoeba histolytica tubulin family protein 0.0027 0 0.5
Toxoplasma gondii beta-1 tubulin, putative 0.0027 0 0.5
Leishmania major beta tubulin 0.0027 0 0.5
Onchocerca volvulus 0.0041 1 0.5
Leishmania major beta tubulin 0.0027 0 0.5
Giardia lamblia Beta tubulin 0.0027 0 0.5
Onchocerca volvulus 0.0041 1 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0027 0 0.5
Giardia lamblia Beta tubulin 0.0027 0 0.5
Leishmania major beta tubulin 0.0027 0 0.5
Leishmania major beta tubulin 0.0027 0 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0027 0 0.5
Leishmania major beta tubulin 0.0027 0 0.5
Trypanosoma brucei beta tubulin 0.0027 0 0.5
Toxoplasma gondii beta-tubulin, putative 0.0027 0 0.5
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0041 1 1
Echinococcus granulosus tubulin beta 4A class IVa 0.0027 0 0.5
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0041 1 1
Trypanosoma brucei beta tubulin 0.0027 0 0.5
Onchocerca volvulus 0.0041 1 0.5
Toxoplasma gondii beta tubulin 0.0027 0 0.5
Trichomonas vaginalis tubulin alpha chain, putative 0.0027 0 0.5
Onchocerca volvulus 0.0041 1 0.5
Leishmania major beta tubulin 0.0027 0 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0027 0 0.5
Giardia lamblia Beta tubulin 0.0027 0 0.5
Leishmania major beta tubulin 0.0027 0 0.5
Onchocerca volvulus 0.0041 1 0.5
Echinococcus multilocularis tubulin subunit beta 0.0027 0 0.5
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0027 0 0.5
Echinococcus granulosus beta tubulin 0.0027 0 0.5
Echinococcus multilocularis beta tubulin 0.0027 0 0.5
Leishmania major beta tubulin 0.0027 0 0.5
Plasmodium vivax tubulin beta chain, putative 0.0027 0 0.5
Leishmania major beta tubulin 0.0027 0 0.5
Leishmania major beta tubulin 0.0027 0 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0027 0 0.5
Echinococcus multilocularis beta tubulin 0.0027 0 0.5
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0041 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0027 0 0.5
Trypanosoma cruzi beta tubulin, putative 0.0027 0 0.5
Leishmania major beta tubulin 0.0027 0 0.5
Trypanosoma brucei beta tubulin 0.0027 0 0.5
Leishmania major beta tubulin 0.0027 0 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0027 0 0.5
Plasmodium falciparum tubulin beta chain 0.0027 0 0.5
Schistosoma mansoni tubulin subunit beta 0.0027 0 0.5
Trichomonas vaginalis tubulin epsilon chain, putative 0.0027 0 0.5
Trichomonas vaginalis tubulin gamma chain, putative 0.0027 0 0.5
Onchocerca volvulus 0.0041 1 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0027 0 0.5
Leishmania major beta tubulin 0.0027 0 0.5
Onchocerca volvulus 0.0041 1 0.5
Schistosoma mansoni tubulin subunit beta 0.0027 0 0.5
Trichomonas vaginalis tubulin, putative 0.0027 0 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0027 0 0.5
Trypanosoma brucei beta tubulin 0.0027 0 0.5
Schistosoma mansoni tubulin subunit beta 0.0027 0 0.5
Echinococcus granulosus tubulin subunit beta 0.0027 0 0.5
Schistosoma mansoni tubulin subunit beta 0.0027 0 0.5
Entamoeba histolytica tubulin family protein 0.0027 0 0.5
Leishmania major beta tubulin 0.0027 0 0.5
Leishmania major beta tubulin 0.0027 0 0.5
Schistosoma mansoni tubulin subunit beta 0.0027 0 0.5
Echinococcus granulosus tubulin beta 1 chain 0.0027 0 0.5
Onchocerca volvulus 0.0041 1 0.5
Trichomonas vaginalis tubulin epsilon chain, putative 0.0027 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 1 1
Leishmania major beta tubulin 0.0027 0 0.5
Leishmania major beta tubulin 0.0027 0 0.5
Echinococcus multilocularis tubulin beta 1 chain 0.0027 0 0.5
Echinococcus granulosus beta tubulin 0.0027 0 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0027 0 0.5
Leishmania major beta tubulin 0.0027 0 0.5
Schistosoma mansoni tubulin subunit beta 0.0027 0 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.0027 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9 nM BindingDB_Patents: Scintillation Proximity Assay. Compounds of the present invention inhibit CETP-dependent cholesterol ester transfer from HDL to LDL as described here. Dilutions of compounds in DMSO (1 µl) are added to BD plates (#353232). To this is added 20 µl of a mixture containing 3H-CE/HDL (0.15 µl), biotinylated LDL (5 µg protein/ml final concentration) and unlabeled HDL (16 µg/ml final concentration) in a buffer containing 50 mM HEPES, pH 7.4, 150 mM NaCl and 0.05% sodium azide. Reactions are initiated by the addition of 10 µl of buffer containing purified human recombinant CETP, and incubated at 37 C. At the end of the reaction, 60 µl of LEADseeker beads (#RPNQ0261, 2 mg/ml in buffer containing 1 mg/ml BSA and 0.05 mg protein/ml HDL) are added, the plates are covered and subsequently read. Background activity is determined in a set of wells that receive buffer but no CETP. 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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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