Detailed information for compound 219221
Basic information
Technical information
- TDR Targets ID: 219221
- Name: 1,1,1-trifluoro-3-[N-[[3-(trifluoromethyl)phe nyl]methyl]anilino]propan-2-ol
- MW: 363.298 | Formula: C17H15F6NO
-
H donors: 1
H acceptors: 1
LogP: 4.92
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: OC(C(F)(F)F)CN(c1ccccc1)Cc1cccc(c1)C(F)(F)F
- InChi: 1S/C17H15F6NO/c18-16(19,20)13-6-4-5-12(9-13)10-24(11-15(25)17(21,22)23)14-7-2-1-3-8-14/h1-9,15,25H,10-11H2
- InChiKey: NMRRDQBVICTNEI-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 1,1,1-trifluoro-3-[N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-2-propanol
- 1,1,1-trifluoro-3-[phenyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol
- 1,1,1-trifluoro-3-(N-[3-(trifluoromethyl)benzyl]anilino)propan-2-ol
- 1,1,1-trifluoro-3-[phenyl-[3-(trifluoromethyl)benzyl]amino]propan-2-ol
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Oryctolagus cuniculus | Cholesteryl ester transfer protein | Starlite/ChEMBL | References |
| Homo sapiens | cholesteryl ester transfer protein, plasma | Starlite/ChEMBL | 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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0081 | 1 | 1 |
| Brugia malayi | LBP / BPI / CETP family, N-terminal domain containing protein | 0.0081 | 1 | 1 |
| Onchocerca volvulus | 0.0081 | 1 | 1 | |
| Loa Loa (eye worm) | LBP/BPI/CETP family domain-containing protein | 0.0081 | 1 | 1 |
| Onchocerca volvulus | 0.0081 | 1 | 1 | |
| Onchocerca volvulus | 0.0081 | 1 | 1 | |
| Onchocerca volvulus | 0.0081 | 1 | 1 | |
| Onchocerca volvulus | 0.0081 | 1 | 1 | |
| Onchocerca volvulus | 0.0081 | 1 | 1 | |
| Onchocerca volvulus | 0.0081 | 1 | 1 | |
| Onchocerca volvulus | 0.0081 | 1 | 1 | |
| Brugia malayi | LBP / BPI / CETP family, C-terminal domain containing protein | 0.0081 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 15 uM | Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer. | ChEMBL. | 12190312 |
| IC50 (binding) | = 15 uM | Inhibition of recombinant human CETP-mediated transfer of [3H]-CE from HDL to LDL | ChEMBL. | 11101348 |
| IC50 (binding) | = 15 uM | Inhibition of CETP | ChEMBL. | 17604633 |
| IC50 (binding) | = 15 uM | Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer. | ChEMBL. | 12190312 |
| IC50 (binding) | = 15 uM | Inhibition of recombinant human CETP-mediated transfer of [3H]-CE from HDL to LDL | ChEMBL. | 11101348 |
| IC50 (binding) | = 15 uM | Inhibition of CETP | ChEMBL. | 17604633 |
| IC50 (binding) | = 15 uM | Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay | ChEMBL. | 20116902 |
| IC50 (binding) | > 200 uM | Tested for inhibiting CETP-mediated transfer of [3H]-CE from HDL to LDL in vitro under buffered assay conditions in human serum. | ChEMBL. | 11101348 |
| IC50 (binding) | > 200 uM | Tested for inhibiting CETP-mediated transfer of [3H]-CE from HDL to LDL in vitro under buffered assay conditions in human serum. | ChEMBL. | 11101348 |
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.
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
- ChEMBL: CHEMBL127187
- PubChem: 10498920
Bibliographic References
3 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.