Detailed information for compound 437217

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 300.273 | Formula: C15H15F3O3
  • H donors: 0 H acceptors: 1 LogP: 4.39 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1=C(CCCC1)c1ccc(cc1)OC(F)(F)F
  • InChi: 1S/C15H15F3O3/c1-20-14(19)13-5-3-2-4-12(13)10-6-8-11(9-7-10)21-15(16,17)18/h6-9H,2-5H2,1H3
  • InChiKey: XWZLDADSUCQSKI-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Brugia malayi cytochrome P450 0.0064 0.2003 0.0283
Echinococcus multilocularis neuropeptide s receptor 0.0058 0.177 0.7604
Echinococcus granulosus g protein coupled receptor 0.0058 0.177 0.7604
Echinococcus multilocularis neuropeptide FF receptor 2 0.0058 0.177 0.7604
Echinococcus multilocularis rhodopsin orphan GPCR 0.0058 0.177 0.7604
Echinococcus granulosus neuropeptides capa receptor 0.0058 0.177 0.7604
Brugia malayi Cytochrome P450 family protein 0.0064 0.2003 0.0283
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0064 0.2003 0.5
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.0058 0.177 0.177
Echinococcus granulosus biogenic amine 5HT receptor 0.0058 0.177 0.7604
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Echinococcus multilocularis neuropeptide receptor A26 0.0058 0.177 0.7604
Brugia malayi Cytochrome P450 family protein 0.0083 0.2785 0.1233
Echinococcus granulosus sex peptide receptor 0.0058 0.177 0.7604
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0058 0.177 0.7604
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Schistosoma mansoni cytochrome P450 0.0064 0.2003 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Echinococcus granulosus orexin receptor type 2 0.0058 0.177 0.7604
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0064 0.2003 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0064 0.2003 0.5
Echinococcus multilocularis orexin receptor type 2 0.0058 0.177 0.7604
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.0058 0.177 0.7604
Trypanosoma cruzi cytochrome P450, putative 0.0083 0.2785 1
Loa Loa (eye worm) neuropeptide F receptor 0.0058 0.177 0.177
Loa Loa (eye worm) cytochrome P450 0.0064 0.2003 0.2003
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.0058 0.177 0.7604
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Echinococcus multilocularis neuropeptides capa receptor 0.0058 0.177 0.7604
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0064 0.2003 0.5
Echinococcus multilocularis serotonin receptor 0.0058 0.177 0.7604
Echinococcus multilocularis rhodopsin orphan GPCR 0.0058 0.177 0.7604
Echinococcus granulosus rhodopsin orphan GPCR 0.0058 0.177 0.7604
Echinococcus granulosus neuropeptide s receptor 0.0058 0.177 0.7604
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.0058 0.177 0.7604
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0058 0.177 0.7604
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0064 0.2003 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Echinococcus granulosus nuclear factor of activated T cells 5 0.0072 0.2328 1
Echinococcus granulosus allatostatin A receptor 0.0058 0.177 0.7604
Loa Loa (eye worm) CYP4Cod1 0.0083 0.2785 0.2785
Loa Loa (eye worm) neuropeptide F receptor 0.0058 0.177 0.177
Echinococcus granulosus tachykinin peptides receptor 99D 0.0058 0.177 0.7604
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0064 0.2003 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Echinococcus granulosus tm gpcr rhodopsin 0.0058 0.177 0.7604
Echinococcus multilocularis dro:myosuppressin receptor 0.0058 0.177 0.7604
Loa Loa (eye worm) TYRA-2 protein 0.0058 0.177 0.177
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0058 0.177 0.7604
Echinococcus granulosus serotonin receptor 0.0058 0.177 0.7604
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.0058 0.177 0.177
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0064 0.2003 0.5
Echinococcus multilocularis fmrfamide receptor 0.0058 0.177 0.7604
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0058 0.177 0.177
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Onchocerca volvulus 0.0212 0.8027 1
Echinococcus granulosus neuropeptide Y receptor 0.0058 0.177 0.7604
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Echinococcus granulosus g protein coupled receptor 0.0058 0.177 0.7604
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Brugia malayi Cytochrome P450 family protein 0.0083 0.2785 0.1233
Loa Loa (eye worm) melatonin receptor type 1A 0.0058 0.177 0.177
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.0058 0.177 0.177
Loa Loa (eye worm) G-protein coupled receptor 0.0058 0.177 0.177
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0064 0.2003 0.5
Echinococcus granulosus neuropeptide FF receptor 2 0.0058 0.177 0.7604
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0064 0.2003 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0064 0.2003 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Echinococcus granulosus rhodopsin orphan GPCR 0.0058 0.177 0.7604
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Echinococcus multilocularis G-protein coupled receptor, putative 0.0058 0.177 0.7604
Echinococcus granulosus 7tm_1 domain containing protein 0.0058 0.177 0.7604
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0083 0.2785 1
Echinococcus granulosus neuropeptide receptor 0.0058 0.177 0.7604
Echinococcus multilocularis g-protein coupled receptor 0.0058 0.177 0.7604
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Mycobacterium leprae Conserved hypothetical protein 0.0064 0.2003 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0058 0.177 0.7604
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Echinococcus multilocularis neuropeptides capa receptor 0.0058 0.177 0.7604
Echinococcus granulosus rhodopsin orphan GPCR 0.0058 0.177 0.7604
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0058 0.177 0.7604
Echinococcus granulosus somatostatin receptor 0.0058 0.177 0.7604
Schistosoma mansoni hypothetical protein 0.0064 0.2003 1
Echinococcus multilocularis neuropeptide Y receptor 0.0058 0.177 0.7604
Echinococcus multilocularis 0.0064 0.2003 0.8605
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Echinococcus multilocularis neuropeptide receptor 0.0058 0.177 0.7604
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Echinococcus multilocularis neuropeptide Y receptor 0.0058 0.177 0.7604
Echinococcus multilocularis serotonin receptor 0.0058 0.177 0.7604
Echinococcus granulosus alpha 1A adrenergic receptor 0.0058 0.177 0.7604
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.0058 0.177 0.7604
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0064 0.2003 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0083 0.2785 1
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0072 0.2328 1
Echinococcus granulosus g protein coupled receptor 0.0058 0.177 0.7604
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Echinococcus multilocularis sex peptide receptor 0.0058 0.177 0.7604
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Echinococcus granulosus rhodopsin orphan GPCR 0.0058 0.177 0.7604
Echinococcus granulosus g-protein coupled receptor 0.0058 0.177 0.7604
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Echinococcus multilocularis rhodopsin orphan GPCR 0.0058 0.177 0.7604
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0064 0.2003 0.5
Echinococcus multilocularis alpha 1A adrenergic receptor 0.0058 0.177 0.7604
Echinococcus granulosus biogenic amine 5HT receptor 0.0058 0.177 0.7604
Loa Loa (eye worm) cytochrome P450 family protein 0.0261 1 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Echinococcus granulosus hypothetical protein 0.0058 0.177 0.7604
Echinococcus granulosus 7TM GPCR rhodopsin 0.0058 0.177 0.7604
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0058 0.177 0.7604
Echinococcus granulosus neuropeptide Y receptor 0.0058 0.177 0.7604
Loa Loa (eye worm) hypothetical protein 0.0212 0.8027 0.8027
Echinococcus multilocularis neuropeptide receptor 0.0058 0.177 0.7604
Echinococcus multilocularis rhodopsin orphan GPCR 0.0058 0.177 0.7604
Echinococcus multilocularis rhodopsin orphan GPCR 0.0058 0.177 0.7604
Loa Loa (eye worm) hypothetical protein 0.0019 0.0211 0.0211
Brugia malayi cyclic AMP-response element binding protein 1 gamma 1, putative 0.0212 0.8027 0.7602
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Echinococcus granulosus rhodopsin orphan GPCR 0.0058 0.177 0.7604
Echinococcus multilocularis rhodopsin orphan GPCR 0.0058 0.177 0.7604
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0064 0.2003 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0064 0.2003 0.5
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.0058 0.177 0.7604
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0058 0.177 0.7604
Echinococcus multilocularis g protein coupled receptor 0.0058 0.177 0.7604
Echinococcus granulosus G protein coupled receptor 139 0.0058 0.177 0.7604
Echinococcus multilocularis somatostatin receptor 0.0058 0.177 0.7604
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Echinococcus granulosus tm gpcr rhodopsin 0.0058 0.177 0.7604
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Mycobacterium leprae putative cytochrome p450 0.0064 0.2003 0.5
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.0058 0.177 0.7604
Loa Loa (eye worm) cytochrome P450 family protein 0.0083 0.2785 0.2785
Echinococcus multilocularis g protein coupled receptor 0.0058 0.177 0.7604
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0064 0.2003 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0064 0.2003 0.8605
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.0058 0.177 0.7604
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Echinococcus multilocularis g protein coupled receptor 0.0058 0.177 0.7604
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0064 0.2003 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0058 0.177 0.7604
Echinococcus multilocularis allatostatin A receptor 0.0058 0.177 0.7604
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Trypanosoma brucei cytochrome P450, putative 0.0083 0.2785 1
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0064 0.2003 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Echinococcus granulosus peptide allatostatin:somatostatin 0.0058 0.177 0.7604
Echinococcus granulosus fmrfamide receptor 0.0058 0.177 0.7604
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0064 0.2003 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0058 0.177 0.7604
Echinococcus multilocularis G protein coupled receptor 139 0.0058 0.177 0.7604
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0058 0.177 0.7604
Echinococcus multilocularis rhodopsin orphan GPCR 0.0058 0.177 0.7604
Echinococcus granulosus neuropeptides capa receptor 0.0058 0.177 0.7604
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.0058 0.177 0.177
Echinococcus granulosus neuropeptide receptor A26 0.0058 0.177 0.7604
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0058 0.177 0.7604
Loa Loa (eye worm) G-protein coupled receptor 0.0058 0.177 0.177
Echinococcus granulosus neuropeptide receptor 0.0058 0.177 0.7604
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0064 0.2003 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0058 0.177 0.7604
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.0058 0.177 0.7604
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0064 0.2003 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Leishmania major cytochrome p450-like protein 0.0083 0.2785 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.177 0.177
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0058 0.177 0.7604
Echinococcus multilocularis rhodopsin orphan GPCR 0.0058 0.177 0.7604
Echinococcus multilocularis fmrfamide receptor 0.0058 0.177 0.7604
Loa Loa (eye worm) cytochrome P450 family protein 0.0083 0.2785 0.2785
Echinococcus granulosus rhodopsin orphan GPCR 0.0058 0.177 0.7604
Echinococcus granulosus dro:myosuppressin receptor 0.0058 0.177 0.7604
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0064 0.2003 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (functional) Inhibition of [3H]DA uptake in human NET expressed in COS1 cell membrane ChEMBL. 17446076
Ki (functional) Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane ChEMBL. 17446076
Ki (functional) Inhibition of [3H]SER uptake in human SERT expressed in COS1 cell membrane ChEMBL. 17446076
Ki (functional) 0 Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane ChEMBL. 17446076
Ki (functional) 0 Inhibition of [3H]SER uptake in human SERT expressed in COS1 cell membrane ChEMBL. 17446076
Ki (functional) 0 Inhibition of [3H]DA uptake in human NET expressed in COS1 cell membrane ChEMBL. 17446076
Ki (binding) = 1660 uM Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane ChEMBL. 17446076
Ki (binding) = 1660 uM Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane ChEMBL. 17446076
Ki (binding) = 2540 uM Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane ChEMBL. 17446076
Ki (binding) = 2540 uM Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane ChEMBL. 17446076
Ki (binding) = 4680 uM Displacement of [125I]RTI55 from human SERT expressed in COS1 cell membrane ChEMBL. 17446076
Ki (binding) = 4680 uM Displacement of [125I]RTI55 from human SERT expressed in COS1 cell membrane ChEMBL. 17446076

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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