Detailed information for compound 1997148

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 598.583 | Formula: C28H32F6N6O2
  • H donors: 0 H acceptors: 4 LogP: 6.24 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC(OC(=O)N1C[C@H](C[C@H]1CC)N(c1ncc(cn1)c1cnn(c1)C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
  • InChi: 1S/C28H32F6N6O2/c1-5-17(3)42-26(41)40-16-24(10-23(40)6-2)39(25-35-11-19(12-36-25)20-13-37-38(4)15-20)14-18-7-21(27(29,30)31)9-22(8-18)28(32,33)34/h7-9,11-13,15,17,23-24H,5-6,10,14,16H2,1-4H3/t17?,23-,24+/m1/s1
  • InChiKey: SMKZRYUCORUOAE-ZCWDRPESSA-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
Onchocerca volvulus 0.0041 1 1
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0041 1 1
Onchocerca volvulus 0.0041 1 1
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0041 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 1 1
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0041 1 1
Onchocerca volvulus 0.0041 1 1
Onchocerca volvulus 0.0041 1 1
Onchocerca volvulus 0.0041 1 1
Onchocerca volvulus 0.0041 1 1
Onchocerca volvulus 0.0041 1 1
Onchocerca volvulus 0.0041 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 21 nM BindingDB_Patents: In Vitro Assay. CETP Activity Kit (#RB-RPAK) was purchased from Roar Biochemical, Inc. (New York, N.Y., USA). To each well of a 96-well NBS half-area plate (costar #3686), 1.2 ng/well of the donor solution, 1 uL of the acceptor solution and 5 uL compound solution diluted in 100% DMSO were added in a 38 uL of buffer containing 10 mM Tris, 150 mM NaCl and 2 mM EDTA, pH 7.4. Then, the plate was sealed with Themowell Sealers (costar #6524) and followed by a mixing on a plate shaker by MICROPLATE MIXER MPX-96 (IWAKI) at power 3 for 10 sec at room temperature. After 10-min incubation at 37C., the reaction was started by adding 5 uL of rhCETP solution (Cardiovascular Target, New York, N.Y., USA) and mixed on the plate shaker for 10 sec, then the fluorescence intensity at 0 min was measured by a ARVO SX (Perkin Elmerr, USA) at excitation wavelength of 465 nm and emission wavelength of 535 nm. After 120 min-incubation at 37C., fluorescence intensity was measured again. ChEMBL. No reference
IC50 (binding) = 54 nM BindingDB_Patents: In Vitro Assay. CETP Activity Kit (#RB-RPAK) was purchased from Roar Biochemical, Inc. (New York, N.Y., USA). To each well of a 96-well NBS half-area plate (costar #3686), 1.2 ng/well of the donor solution, 1 uL of the acceptor solution and 5 uL compound solution diluted in 100% DMSO were added in a 38 uL of buffer containing 10 mM Tris, 150 mM NaCl and 2 mM EDTA, pH 7.4. Then, the plate was sealed with Themowell Sealers (costar #6524) and followed by a mixing on a plate shaker by MICROPLATE MIXER MPX-96 (IWAKI) at power 3 for 10 sec at room temperature. After 10-min incubation at 37C., the reaction was started by adding 5 uL of rhCETP solution (Cardiovascular Target, New York, N.Y., USA) and mixed on the plate shaker for 10 sec, then the fluorescence intensity at 0 min was measured by a ARVO SX (Perkin Elmerr, USA) at excitation wavelength of 465 nm and emission wavelength of 535 nm. After 120 min-incubation at 37C., fluorescence intensity was measured again. 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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