Detailed information for compound 1506935

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 511.62 | Formula: C27H40F3N3O3
  • H donors: 1 H acceptors: 1 LogP: 3.96 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
  • InChi: 1S/C27H40F3N3O3/c1-19(2)26(9-7-22(16-26)31-24-8-14-36-18-20(24)17-35-3)25(34)33-12-10-32(11-13-33)23-6-4-5-21(15-23)27(28,29)30/h4-6,15,19-20,22,24,31H,7-14,16-18H2,1-3H3/t20-,22-,24+,26+/m1/s1
  • InChiKey: DSWXTSLXHOCGMH-GUAAGHCTSA-N  

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 chemokine (C-C motif) receptor 2 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 0.0055 0.2631 0.2018
Brugia malayi EGF-like domain containing protein 0.0055 0.2631 0.2631
Loa Loa (eye worm) hypothetical protein 0.0055 0.2631 0.2631
Loa Loa (eye worm) hypothetical protein 0.0055 0.2631 0.2631
Loa Loa (eye worm) hypothetical protein 0.0055 0.2631 0.2631
Loa Loa (eye worm) hypothetical protein 0.0055 0.2631 0.2631
Loa Loa (eye worm) hypothetical protein 0.0055 0.2631 0.2631
Schistosoma mansoni notch 0.0055 0.2631 0.2018
Echinococcus multilocularis notch 0.0055 0.2631 0.2018
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0768 0.0768
Brugia malayi Muscle positioning protein 4 0.0055 0.2631 0.2631
Schistosoma mansoni slit 0.0055 0.2631 0.2018
Echinococcus multilocularis slit 2 protein 0.0055 0.2631 0.2018
Loa Loa (eye worm) hypothetical protein 0.0055 0.2631 0.2631
Echinococcus multilocularis neural cadherin 0.0055 0.2631 0.2018
Loa Loa (eye worm) hypothetical protein 0.0055 0.2631 0.2631
Onchocerca volvulus 0.0055 0.2631 0.2018
Echinococcus granulosus delta-like protein 1 0.0055 0.2631 0.2018
Schistosoma mansoni notch 0.0055 0.2631 0.2018
Loa Loa (eye worm) hypothetical protein 0.0055 0.2631 0.2631
Loa Loa (eye worm) hypothetical protein 0.0055 0.2631 0.2631
Schistosoma mansoni hypothetical protein 0.0055 0.2631 0.2018
Loa Loa (eye worm) hypothetical protein 0.0055 0.2631 0.2631
Schistosoma mansoni septate junction protein 0.0055 0.2631 0.2018
Schistosoma mansoni notch 0.0055 0.2631 0.2018
Giardia lamblia High cysteine protein 0.0055 0.2631 0.5
Schistosoma mansoni notch 0.0055 0.2631 0.2018
Echinococcus granulosus neurogenic locus notch protein 4 0.0055 0.2631 0.2018
Schistosoma mansoni hypothetical protein 0.0055 0.2631 0.2018
Brugia malayi notch-like transmembrane receptor 0.0055 0.2631 0.2631
Loa Loa (eye worm) hypothetical protein 0.0055 0.2631 0.2631
Loa Loa (eye worm) hypothetical protein 0.0055 0.2631 0.2631
Brugia malayi EGF-like domain containing protein 0.0055 0.2631 0.2631
Loa Loa (eye worm) hypothetical protein 0.0055 0.2631 0.2631
Toxoplasma gondii EGF family domain-containing protein 0.0055 0.2631 0.5
Brugia malayi intermediate filament protein 0.0026 0.0768 0.0768
Echinococcus granulosus notch 0.0055 0.2631 0.2018
Echinococcus multilocularis fat cadherin tumor suppressor 0.0055 0.2631 0.2018
Schistosoma mansoni hypothetical protein 0.0055 0.2631 0.2018
Brugia malayi EGF-like domain containing protein 0.0055 0.2631 0.2631
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0055 0.2631 0.2631
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0768 0.0768
Loa Loa (eye worm) hypothetical protein 0.0055 0.2631 0.2631
Echinococcus granulosus protein jagged 2 0.0055 0.2631 0.2018
Schistosoma mansoni hypothetical protein 0.0055 0.2631 0.2018
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0768 0.0768
Echinococcus granulosus protein jagged 1 0.0055 0.2631 0.2018
Brugia malayi Delta serrate ligand family protein 0.0055 0.2631 0.2631
Echinococcus granulosus neurogenic locus notch protein 0.0055 0.2631 0.2018
Brugia malayi EGF-like domain containing protein 0.0055 0.2631 0.2631
Echinococcus granulosus neural cadherin 0.0055 0.2631 0.2018
Echinococcus granulosus neurogenic locus protein delta 0.0055 0.2631 0.2018
Brugia malayi EGF-like domain containing protein 0.0055 0.2631 0.2631
Echinococcus multilocularis protein jagged 1 0.0055 0.2631 0.2018
Brugia malayi Calcium binding EGF domain containing protein 0.0055 0.2631 0.2631
Echinococcus multilocularis neurogenic locus notch protein 0.0055 0.2631 0.2018
Loa Loa (eye worm) hypothetical protein 0.0055 0.2631 0.2631
Onchocerca volvulus 0.0055 0.2631 0.2018
Onchocerca volvulus 0.0055 0.2631 0.2018
Brugia malayi EGF-like domain containing protein 0.0055 0.2631 0.2631
Brugia malayi GCC2 and GCC3 family protein 0.0055 0.2631 0.2631
Loa Loa (eye worm) hypothetical protein 0.0026 0.0738 0.0738
Onchocerca volvulus 0.0055 0.2631 0.2018
Loa Loa (eye worm) hypothetical protein 0.0055 0.2631 0.2631
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0055 0.2631 0.2018
Onchocerca volvulus Putative cubilin 0.0055 0.2631 0.2018
Loa Loa (eye worm) Notch2 0.0055 0.2631 0.2631
Loa Loa (eye worm) hypothetical protein 0.0055 0.2631 0.2631
Schistosoma mansoni hypothetical protein 0.0055 0.2631 0.2018
Echinococcus multilocularis neurogenic locus notch protein 4 0.0055 0.2631 0.2018
Echinococcus multilocularis protein jagged 1 0.0055 0.2631 0.2018
Onchocerca volvulus Slit protein homolog 0.0055 0.2631 0.2018
Schistosoma mansoni hypothetical protein 0.0055 0.2631 0.2018
Schistosoma mansoni laminin gamma-3 chain 0.0055 0.2631 0.2018
Schistosoma mansoni cell polarity protein 0.0055 0.2631 0.2018
Schistosoma mansoni notch 0.0055 0.2631 0.2018
Loa Loa (eye worm) hypothetical protein 0.0026 0.0768 0.0768
Echinococcus multilocularis fibropellin Ia 0.0055 0.2631 0.2018
Brugia malayi Calcium binding EGF domain containing protein 0.0055 0.2631 0.2631
Loa Loa (eye worm) hypothetical protein 0.0055 0.2631 0.2631
Echinococcus multilocularis neurogenic locus protein delta 0.0055 0.2631 0.2018
Loa Loa (eye worm) notch protein 0.0055 0.2631 0.2631
Echinococcus multilocularis neurogenic locus notch protein 0.0055 0.2631 0.2018
Brugia malayi Cadherin domain containing protein 0.0055 0.2631 0.2631
Loa Loa (eye worm) hypothetical protein 0.0055 0.2631 0.2631
Onchocerca volvulus Neurogenic locus notch protein homolog 0.0055 0.2631 0.2018
Echinococcus granulosus protein jagged 1 0.0055 0.2631 0.2018
Loa Loa (eye worm) hypothetical protein 0.0055 0.2631 0.2631
Schistosoma mansoni hypothetical protein 0.0055 0.2631 0.2018
Schistosoma mansoni notch 0.0055 0.2631 0.2018
Onchocerca volvulus Neurogenic locus notch homolog 0.0055 0.2631 0.2018
Loa Loa (eye worm) hypothetical protein 0.0055 0.2631 0.2631
Echinococcus granulosus slit 2 protein 0.0055 0.2631 0.2018
Echinococcus multilocularis neurogenic locus protein delta 0.0055 0.2631 0.2018
Echinococcus granulosus fibropellin Ia 0.0055 0.2631 0.2018
Loa Loa (eye worm) hypothetical protein 0.0055 0.2631 0.2631
Echinococcus multilocularis protein jagged 2 0.0055 0.2631 0.2018
Brugia malayi Cadherin domain containing protein 0.0055 0.2631 0.2631
Echinococcus granulosus protein jagged 2 0.0055 0.2631 0.2018
Brugia malayi Calcium binding EGF domain containing protein 0.0055 0.2631 0.2631
Brugia malayi EGF-like domain containing protein 0.0055 0.2631 0.2631
Echinococcus granulosus neurogenic locus notch protein 0.0055 0.2631 0.2018

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 36 nM Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting ChEMBL. 21295478
IC50 (binding) = 201 nM Displacement of labeled MIP-1beta from human CCR5 receptor ChEMBL. 21295478

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.