Detailed information for compound 1647456

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 687.822 | Formula: C34H46FN5O7S
  • H donors: 2 H acceptors: 5 LogP: 4.9 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: C[C@H]1CCCCO[C@@H](CN(S(=O)(=O)c2ccc(cc2)F)C)[C@@H](CN(C(=O)c2c(O1)ccc(c2)NC(=O)Nc1c(C)noc1C)C(C)C)C
  • InChi: 1S/C34H46FN5O7S/c1-21(2)40-19-22(3)31(20-39(7)48(43,44)28-14-11-26(35)12-15-28)45-17-9-8-10-23(4)46-30-16-13-27(18-29(30)33(40)41)36-34(42)37-32-24(5)38-47-25(32)6/h11-16,18,21-23,31H,8-10,17,19-20H2,1-7H3,(H2,36,37,42)/t22-,23+,31+/m1/s1
  • InChiKey: WQBJNAABSRHKMK-UDKTZTBJSA-N  


Substructure search Similarity search

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
Onchocerca volvulus 0.0294 0.1657 0.5
Onchocerca volvulus 0.0294 0.1657 0.5
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0109 0 0.5
Brugia malayi Dopamine receptor 0.0294 0.1657 0.5
Echinococcus granulosus g protein coupled receptor 0.0294 0.1657 0.5
Brugia malayi Serotonin receptor 0.0294 0.1657 0.5
Echinococcus granulosus neuropeptide receptor 0.0294 0.1657 0.5
Echinococcus granulosus orexin receptor type 2 0.0294 0.1657 0.5
Brugia malayi hypothetical protein 0.0294 0.1657 0.5
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0294 0.1657 0.5
Echinococcus granulosus g protein coupled receptor 0.0294 0.1657 0.5
Onchocerca volvulus 0.0294 0.1657 0.5
Echinococcus granulosus sex peptide receptor 0.0294 0.1657 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0294 0.1657 0.5
Brugia malayi Dopamine receptor protein 2 0.0294 0.1657 0.5
Brugia malayi G protein-coupled receptor F59B2.13 0.0294 0.1657 0.5
Onchocerca volvulus 0.0294 0.1657 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0294 0.1657 0.5
Loa Loa (eye worm) hypothetical protein 0.1117 0.9025 0.8831
Brugia malayi putative neuropeptide receptor NPR1 0.0294 0.1657 0.5
Onchocerca volvulus 0.0294 0.1657 0.5
Brugia malayi Dopamine receptor protein 1 0.0294 0.1657 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0294 0.1657 0.5
Brugia malayi GnHR receptor homolog 0.0294 0.1657 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0294 0.1657 0.5
Echinococcus granulosus neuropeptides capa receptor 0.0294 0.1657 0.5
Echinococcus granulosus hypothetical protein 0.0294 0.1657 0.5
Echinococcus granulosus 7TM GPCR rhodopsin 0.0294 0.1657 0.5
Loa Loa (eye worm) hypothetical protein 0.0814 0.6307 0.5573
Brugia malayi Serotonin receptor 0.0294 0.1657 0.5
Brugia malayi ORL1-like opioid receptor 0.0294 0.1657 0.5
Onchocerca volvulus 0.0294 0.1657 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0294 0.1657 0.5
Onchocerca volvulus 0.0294 0.1657 0.5
Onchocerca volvulus 0.0294 0.1657 0.5
Brugia malayi sulfakinin receptor protein 0.0294 0.1657 0.5
Echinococcus granulosus allatostatin A receptor 0.0294 0.1657 0.5
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.0294 0.1657 0.5
Echinococcus granulosus 7tm_1 domain containing protein 0.0294 0.1657 0.5
Brugia malayi G-protein coupled receptor 0.0294 0.1657 0.5
Brugia malayi neuropeptide F receptor 0.0294 0.1657 0.5
Echinococcus granulosus fmrfamide receptor 0.0294 0.1657 0.5
Echinococcus granulosus neuropeptide s receptor 0.0294 0.1657 0.5
Echinococcus granulosus serotonin receptor 0.0294 0.1657 0.5
Echinococcus granulosus dro:myosuppressin receptor 0.0294 0.1657 0.5
Echinococcus granulosus tachykinin peptides receptor 99D 0.0294 0.1657 0.5
Onchocerca volvulus 0.0294 0.1657 0.5
Onchocerca volvulus 0.0294 0.1657 0.5
Brugia malayi hypothetical protein 0.0294 0.1657 0.5
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0294 0.1657 0.5
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0294 0.1657 0.5
Brugia malayi putative neuropeptide receptor 0.0294 0.1657 0.5
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0784 0.6046 1
Brugia malayi G protein-coupled receptor 0.0294 0.1657 0.5
Echinococcus granulosus neuropeptide Y receptor 0.0294 0.1657 0.5
Brugia malayi Melatonin receptor type 1A 0.0294 0.1657 0.5
Echinococcus granulosus somatostatin receptor 0.0294 0.1657 0.5
Onchocerca volvulus 0.0294 0.1657 0.5
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0294 0.1657 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0294 0.1657 0.5
Brugia malayi hypothetical protein 0.0294 0.1657 0.5
Echinococcus granulosus peptide allatostatin:somatostatin 0.0294 0.1657 0.5
Echinococcus granulosus g protein coupled receptor 0.0294 0.1657 0.5
Brugia malayi hypothetical protein 0.0294 0.1657 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.0294 0.1657 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0294 0.1657 0.5
Echinococcus granulosus neuropeptide receptor 0.0294 0.1657 0.5
Onchocerca volvulus 0.0294 0.1657 0.5
Echinococcus granulosus neuropeptide FF receptor 2 0.0294 0.1657 0.5
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.1197 0.9739 1
Brugia malayi follicle stimulating hormone receptor 0.0294 0.1657 0.5
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0294 0.1657 0.5
Echinococcus granulosus neuropeptides capa receptor 0.0294 0.1657 0.5
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.0294 0.1657 0.5
Brugia malayi RE15519p 0.0294 0.1657 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0294 0.1657 0.5
Brugia malayi hypothetical protein 0.0294 0.1657 0.5
Brugia malayi hypothetical protein 0.0294 0.1657 0.5
Echinococcus granulosus G protein coupled receptor 139 0.0294 0.1657 0.5
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0109 0 0.5
Onchocerca volvulus 0.0294 0.1657 0.5
Brugia malayi hypothetical protein 0.0294 0.1657 0.5
Echinococcus granulosus neuropeptide Y receptor 0.0294 0.1657 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.0294 0.1657 0.5
Brugia malayi Tachykinin-like peptides receptor 99D 0.0294 0.1657 0.5
Echinococcus granulosus g-protein coupled receptor 0.0294 0.1657 0.5
Echinococcus granulosus alpha 1A adrenergic receptor 0.0294 0.1657 0.5
Onchocerca volvulus 0.0294 0.1657 0.5
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0294 0.1657 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0294 0.1657 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0294 0.1657 0.5
Brugia malayi hypothetical protein 0.0294 0.1657 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0294 0.1657 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0294 0.1657 0.5
Onchocerca volvulus 0.0294 0.1657 0.5
Brugia malayi AKH receptor 0.0294 0.1657 0.5
Brugia malayi neuropeptide F receptor 0.0294 0.1657 0.5
Onchocerca volvulus 0.0294 0.1657 0.5
Onchocerca volvulus 0.0294 0.1657 0.5
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0294 0.1657 0.5
Brugia malayi larval opioid receptor 0.0294 0.1657 0.5
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.0294 0.1657 0.5
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0294 0.1657 0.5
Brugia malayi hypothetical protein 0.0294 0.1657 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0294 0.1657 0.5
Brugia malayi G-protein coupled receptor 0.0294 0.1657 0.5
Brugia malayi hypothetical protein 0.0294 0.1657 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 0 % Displacement of [3H]astemizole from human ERG expressed in HEK293 cell membranes at 10 uM incubated for 75 mins by scintillation counting method ChEMBL. 25211597

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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