Detailed information for compound 986507

Basic information

Technical information
  • TDR Targets ID: 986507
  • Name: 1,1,1-trifluoro-3-[5-[3-(trifluoromethoxy)phe nyl]-2-[3-(trifluoromethyl)phenyl]-3,4-dihydr o-2H-quinolin-1-yl]propan-2-ol
  • MW: 549.428 | Formula: C26H20F9NO2
  • H donors: 1 H acceptors: 1 LogP: 8.15 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(C(F)(F)F)CN1c2cccc(c2CCC1c1cccc(c1)C(F)(F)F)c1cccc(c1)OC(F)(F)F
  • InChi: 1S/C26H20F9NO2/c27-24(28,29)17-6-1-5-16(12-17)21-11-10-20-19(15-4-2-7-18(13-15)38-26(33,34)35)8-3-9-22(20)36(21)14-23(37)25(30,31)32/h1-9,12-13,21,23,37H,10-11,14H2
  • InChiKey: ITRIRTYXQMAUEA-UHFFFAOYSA-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 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 0.0442 0.1562
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0139 0.2832 0.2832
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0135 0.2735 0.3436
Echinococcus granulosus furin 0.0434 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0442 0.0442
Onchocerca volvulus 0.0041 0.0442 0.1562
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0264 0.5864 0.7367
Echinococcus multilocularis prolyl endopeptidase 0.0139 0.2832 0.3557
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0055 0.0798 0.2817
Onchocerca volvulus 0.0023 0.0021 0.0076
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain 0.0119 0.2336 0.2336
Loa Loa (eye worm) hypothetical protein 0.0023 0.0021 0.0021
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0041 0.0442 0.0442
Trypanosoma cruzi prolyl endopeptidase 0.0139 0.2832 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0103 0.1946 0.1032
Loa Loa (eye worm) hypothetical protein 0.0023 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.017 0.3592 0.3592
Brugia malayi celfurPC protein 0.035 0.796 0.796
Brugia malayi hypothetical protein 0.0023 0.0021 0.0021
Schistosoma mansoni protein kinase 0.0135 0.2735 0.2735
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0135 0.2735 0.2735
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0041 0.0442 0.0442
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0139 0.2832 0.2832
Echinococcus multilocularis Furin 1 0.0103 0.1946 0.2445
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0103 0.1946 0.1032
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0041 0.0442 0.0442
Onchocerca volvulus 0.0041 0.0442 0.1562
Onchocerca volvulus 0.0041 0.0442 0.1562
Brugia malayi hypothetical protein 0.0023 0.0021 0.0021
Schistosoma mansoni protein kinase 0.0135 0.2735 0.2735
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0264 0.5864 0.5864
Trypanosoma brucei prolyl oligopeptidase, putative 0.0055 0.0798 0.2817
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0103 0.1946 0.1946
Trypanosoma cruzi oligopeptidase b 0.0055 0.0798 0.2817
Giardia lamblia High cysteine membrane protein Group 2 0.0161 0.3374 1
Brugia malayi neuroendocrine convertase 1 precursor 0.0273 0.6082 0.6082
Trypanosoma brucei oligopeptidase b 0.0055 0.0798 0.2817
Loa Loa (eye worm) proprotein convertase 2 0.0103 0.1946 0.1946
Schistosoma mansoni protein kinase 0.0135 0.2735 0.2735
Trypanosoma cruzi oligopeptidase b 0.0055 0.0798 0.2817
Onchocerca volvulus 0.0041 0.0442 0.1562
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0264 0.5864 1
Echinococcus granulosus neuroendocrine convertase 2 0.0273 0.6082 0.6082
Echinococcus granulosus Furin 1 0.0103 0.1946 0.1946
Loa Loa (eye worm) hypothetical protein 0.0023 0.0021 0.0021
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0139 0.2832 1
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0124 0.2478 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0021 0.0021
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0103 0.1946 0.1032
Loa Loa (eye worm) hypothetical protein 0.0434 1 1
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0023 0.0021 0.0021
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0055 0.0798 0.5
Schistosoma mansoni hypothetical protein 0.0084 0.1496 0.1496
Echinococcus multilocularis 0.035 0.796 1
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0434 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0021 0.0021
Echinococcus granulosus prolyl endopeptidase 0.0139 0.2832 0.2832
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0023 0.0021 0.0021
Brugia malayi proprotein convertase 2 0.0273 0.6082 0.6082
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0264 0.5864 1
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase subunit type II alpha 0.0119 0.2336 0.2336
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0055 0.0798 0.2817
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0023 0.0021 0.0021
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0023 0.0021 0.0021
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0055 0.0798 0.5
Onchocerca volvulus 0.0023 0.0021 0.0076
Loa Loa (eye worm) endoprotease bli-4 0.0434 1 1
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0023 0.0021 0.0021
Onchocerca volvulus 0.0041 0.0442 0.1562
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0103 0.1946 0.1032
Brugia malayi prolyl oligopeptidase family protein 0.0139 0.2832 0.2832
Echinococcus multilocularis neuroendocrine convertase 2 0.0273 0.6082 0.764
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0103 0.1946 0.1032
Schistosoma mansoni furin-1 (S08 family) 0.0189 0.4042 0.4042
Loa Loa (eye worm) hypothetical protein 0.0139 0.2832 0.2832
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0041 0.0442 0.0442
Trypanosoma brucei prolyl endopeptidase 0.0139 0.2832 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0103 0.1946 0.1032
Onchocerca volvulus Prolyl endopeptidase homolog 0.0139 0.2832 1
Toxoplasma gondii prolyl endopeptidase 0.0139 0.2832 0.5
Onchocerca volvulus 0.0041 0.0442 0.1562
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0055 0.0798 0.2817
Onchocerca volvulus 0.0041 0.0442 0.1562

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.143 uM Inhibition of human plasma derived CETP ChEMBL. 19339179
IC50 (binding) = 2.9 uM Inhibition of human plasma derived CETP ChEMBL. 19339179
Inhibition (binding) = 37 % Inhibition of human plasma derived CETP relative to control ChEMBL. 19339179
Inhibition (binding) = 50 % Inhibition of human plasma derived CETP relative to control ChEMBL. 19339179

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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