Detailed information for compound 1644649

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 610.387 | Formula: C25H26BrF6N3O3
  • H donors: 0 H acceptors: 3 LogP: 6.16 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@@H]1C[C@H](N(C(=O)C)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2c(N1C(=O)OC(C)C)ccc(n2)Br
  • InChi: 1S/C25H26BrF6N3O3/c1-5-18-11-20(22-19(6-7-21(26)33-22)35(18)23(37)38-13(2)3)34(14(4)36)12-15-8-16(24(27,28)29)10-17(9-15)25(30,31)32/h6-10,13,18,20H,5,11-12H2,1-4H3/t18-,20+/m1/s1
  • InChiKey: GDEZPRWDAUUFHI-QUCCMNQESA-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
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.0024 0 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0024 0 0.5
Echinococcus multilocularis neuropeptide Y receptor 0.0024 0 0.5
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0024 0 0.5
Schistosoma mansoni opsin-like receptor 0.0024 0 0.5
Schistosoma mansoni neuropeptide F-like receptor 0.0024 0 0.5
Schistosoma mansoni biogenic amine receptor 0.0024 0 0.5
Onchocerca volvulus 0.0041 1 1
Schistosoma mansoni amine GPCR 0.0024 0 0.5
Echinococcus multilocularis neuropeptide receptor 0.0024 0 0.5
Echinococcus granulosus somatostatin receptor 0.0024 0 0.5
Schistosoma mansoni amine GPCR 0.0024 0 0.5
Schistosoma mansoni hypothetical protein 0.0024 0 0.5
Echinococcus multilocularis fmrfamide receptor 0.0024 0 0.5
Echinococcus granulosus G protein coupled receptor 139 0.0024 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0024 0 0.5
Echinococcus granulosus tachykinin peptides receptor 99D 0.0024 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0024 0 0.5
Echinococcus granulosus serotonin receptor 0.0024 0 0.5
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0024 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0024 0 0.5
Schistosoma mansoni hypothetical protein 0.0024 0 0.5
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0024 0 0.5
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0024 0 0.5
Echinococcus granulosus fmrfamide receptor 0.0024 0 0.5
Echinococcus granulosus g protein coupled receptor 0.0024 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0024 0 0.5
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0024 0 0.5
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0024 0 0.5
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0024 0 0.5
Schistosoma mansoni hypothetical protein 0.0024 0 0.5
Echinococcus multilocularis neuropeptides capa receptor 0.0024 0 0.5
Echinococcus granulosus alpha 1A adrenergic receptor 0.0024 0 0.5
Schistosoma mansoni neuropeptide f receptor 76f 0.0024 0 0.5
Echinococcus granulosus peptide allatostatin:somatostatin 0.0024 0 0.5
Onchocerca volvulus 0.0041 1 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0024 0 0.5
Echinococcus granulosus dro:myosuppressin receptor 0.0024 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0024 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0024 0 0.5
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0024 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0024 0 0.5
Echinococcus granulosus neuropeptides capa receptor 0.0024 0 0.5
Echinococcus multilocularis neuropeptide s receptor 0.0024 0 0.5
Echinococcus granulosus hypothetical protein 0.0024 0 0.5
Schistosoma mansoni adenoreceptor 0.0024 0 0.5
Echinococcus granulosus neuropeptide FF receptor 2 0.0024 0 0.5
Echinococcus granulosus g-protein coupled receptor 0.0024 0 0.5
Schistosoma mansoni biogenic amine receptor 0.0024 0 0.5
Schistosoma mansoni amine GPCR 0.0024 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0024 0 0.5
Echinococcus multilocularis G protein coupled receptor 139 0.0024 0 0.5
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.0024 0 0.5
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.0024 0 0.5
Echinococcus multilocularis allatostatin A receptor 0.0024 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0024 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0024 0 0.5
Onchocerca volvulus 0.0041 1 1
Echinococcus multilocularis sex peptide receptor 0.0024 0 0.5
Schistosoma mansoni amine GPCR 0.0024 0 0.5
Schistosoma mansoni alpha-1 adrenergic receptor 0.0024 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0024 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0024 0 0.5
Echinococcus granulosus neuropeptide s receptor 0.0024 0 0.5
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0024 0 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.0024 0 0.5
Schistosoma mansoni histamine h1 receptor 0.0024 0 0.5
Echinococcus multilocularis orexin receptor type 2 0.0024 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0024 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0024 0 0.5
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0024 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0024 0 0.5
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.0024 0 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0024 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0024 0 0.5
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0024 0 0.5
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.0024 0 0.5
Echinococcus granulosus neuropeptide Y receptor 0.0024 0 0.5
Schistosoma mansoni biogenic amine receptor 0.0024 0 0.5
Echinococcus multilocularis G-protein coupled receptor, putative 0.0024 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0024 0 0.5
Schistosoma mansoni myosin xvIII 0.0024 0 0.5
Echinococcus granulosus allatostatin A receptor 0.0024 0 0.5
Schistosoma mansoni hypothetical protein 0.0024 0 0.5
Schistosoma mansoni growth hormone secretagogue receptor 0.0024 0 0.5
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0024 0 0.5
Echinococcus granulosus neuropeptide receptor 0.0024 0 0.5
Echinococcus multilocularis g protein coupled receptor 0.0024 0 0.5
Echinococcus multilocularis g protein coupled receptor 0.0024 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0024 0 0.5
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.0024 0 0.5
Echinococcus granulosus g protein coupled receptor 0.0024 0 0.5
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0024 0 0.5
Echinococcus multilocularis serotonin receptor 0.0024 0 0.5
Echinococcus multilocularis neuropeptide receptor 0.0024 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0024 0 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.0024 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0024 0 0.5
Onchocerca volvulus 0.0041 1 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0024 0 0.5
Echinococcus multilocularis neuropeptide FF receptor 2 0.0024 0 0.5
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0041 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0024 0 0.5
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.0024 0 0.5
Echinococcus multilocularis fmrfamide receptor 0.0024 0 0.5
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0024 0 0.5
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0024 0 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0024 0 0.5
Echinococcus multilocularis g protein coupled receptor 0.0024 0 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0024 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0024 0 0.5
Echinococcus multilocularis neuropeptides capa receptor 0.0024 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0024 0 0.5
Echinococcus granulosus sex peptide receptor 0.0024 0 0.5
Echinococcus multilocularis serotonin receptor 0.0024 0 0.5
Echinococcus granulosus g protein coupled receptor 0.0024 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0024 0 0.5
Onchocerca volvulus 0.0041 1 1
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0024 0 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0024 0 0.5
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0024 0 0.5
Schistosoma mansoni amine GPCR 0.0024 0 0.5
Echinococcus multilocularis g-protein coupled receptor 0.0024 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0024 0 0.5
Echinococcus granulosus 7TM GPCR rhodopsin 0.0024 0 0.5
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.0024 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0024 0 0.5
Echinococcus multilocularis somatostatin receptor 0.0024 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0024 0 0.5
Echinococcus granulosus orexin receptor type 2 0.0024 0 0.5
Echinococcus granulosus neuropeptide receptor 0.0024 0 0.5
Schistosoma mansoni neuropeptide F-like receptor 0.0024 0 0.5
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0041 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0024 0 0.5
Onchocerca volvulus 0.0041 1 1
Onchocerca volvulus 0.0041 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0024 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 1 1
Schistosoma mansoni opsin-like receptor 0.0024 0 0.5
Echinococcus granulosus 7tm_1 domain containing protein 0.0024 0 0.5
Echinococcus multilocularis neuropeptide receptor A26 0.0024 0 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0024 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0024 0 0.5
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0041 1 1
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0024 0 0.5
Echinococcus granulosus neuropeptides capa receptor 0.0024 0 0.5
Echinococcus multilocularis alpha 1A adrenergic receptor 0.0024 0 0.5
Echinococcus granulosus neuropeptide Y receptor 0.0024 0 0.5
Onchocerca volvulus 0.0041 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.0024 0 0.5
Echinococcus multilocularis neuropeptide Y receptor 0.0024 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0024 0 0.5
Schistosoma mansoni opsin-like receptor 0.0024 0 0.5
Echinococcus multilocularis dro:myosuppressin receptor 0.0024 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1297 nM Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis ChEMBL. 22497761

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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