Detailed information for compound 1962339

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 512.729 | Formula: C33H44N4O
  • H donors: 0 H acceptors: 2 LogP: 7.47 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO[C@H]1CCN(CC1(C)C)c1nc(nc2c1CN(CC2)c1cc(ccc1C)C(C)C)c1c(C)cccc1C
  • InChi: 1S/C33H44N4O/c1-21(2)25-13-12-22(3)28(18-25)36-16-14-27-26(19-36)32(37-17-15-29(38-8)33(6,7)20-37)35-31(34-27)30-23(4)10-9-11-24(30)5/h9-13,18,21,29H,14-17,19-20H2,1-8H3/t29-/m0/s1
  • InChiKey: OMQYMRXKAIWUFB-LJAQVGFWSA-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 complement component 5a receptor 1 Starlite/ChEMBL No 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis G-protein coupled receptor, putative complement component 5a receptor 1 350 aa 293 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0093 0.0844 0.0844
Loa Loa (eye worm) hypothetical protein 0.0324 0.7987 0.7987
Entamoeba histolytica PH domain containing protein kinase, putative 0.0163 0.303 1
Trichomonas vaginalis AGC family protein kinase 0.0065 0 0.5
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.01 0.1069 0.1069
Echinococcus granulosus RNA directed DNA polymerase 0.0093 0.0844 0.1278
Trichomonas vaginalis AGC family protein kinase 0.0065 0 0.5
Echinococcus multilocularis serine threonine protein kinase 0.0164 0.3039 0.4601
Toxoplasma gondii AGC kinase 0.0065 0 0.5
Echinococcus multilocularis Protein kinase C, brain isozyme 0.021 0.4462 0.6756
Echinococcus granulosus protein kinase c iota type 0.0111 0.1423 0.2155
Echinococcus granulosus Protein kinase C brain isozyme 0.021 0.4462 0.6756
Trichomonas vaginalis AGC family protein kinase 0.0065 0 0.5
Brugia malayi protein kinase C II. 0.0279 0.6605 1
Trichomonas vaginalis AGC family protein kinase 0.0065 0 0.5
Echinococcus multilocularis protein kinase c iota type 0.0111 0.1423 0.2155
Echinococcus multilocularis RNA directed DNA polymerase 0.0093 0.0844 0.1278
Loa Loa (eye worm) hypothetical protein 0.0324 0.7987 0.7987
Trypanosoma brucei rac serine-threonine kinase, putative 0.0065 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0139 0.2267 0.2267
Schistosoma mansoni serine/threonine protein kinase 0.021 0.4462 0.6756
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0093 0.0844 0.1278
Trichomonas vaginalis AGC family protein kinase 0.0065 0 0.5
Loa Loa (eye worm) hypothetical protein 0.037 0.941 0.941
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0279 0.6605 0.6605
Schistosoma mansoni serine/threonine protein kinase 0.0279 0.6605 1
Echinococcus granulosus serine:threonine protein kinase N2 0.0163 0.303 0.4588
Onchocerca volvulus 0.0324 0.7987 0.5
Loa Loa (eye worm) hypothetical protein 0.0324 0.7987 0.7987
Schistosoma mansoni atypical protein kinase C 0.0111 0.1423 0.2155
Trichomonas vaginalis AGC family protein kinase 0.0065 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0065 0 0.5
Echinococcus multilocularis serine:threonine protein kinase N2 0.0227 0.5 0.757
Trichomonas vaginalis AGC family protein kinase 0.0065 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0065 0 0.5
Echinococcus granulosus protein kinase c epsilon type 0.0279 0.6605 1
Schistosoma mansoni serine/threonine protein kinase 0.021 0.4462 0.6756
Trichomonas vaginalis AGC family protein kinase 0.0065 0 0.5
Echinococcus granulosus protein kinase C gamma type 0.0164 0.3039 0.4601
Brugia malayi Protein kinase c protein 2 0.0146 0.2493 0.3774
Trichomonas vaginalis AGC family protein kinase 0.0065 0 0.5
Echinococcus multilocularis protein kinase c epsilon type 0.0279 0.6605 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2 nM BindingDB_Patents: FLIPR Assay. Compounds were tested for their ability to inhibit C5a-mediated calcium mobilization using a stable cell line over expressing the human C5aR & the Galpha 15 protein on the FLIPR (Fluorescent Imaging Plate Reader) Tetra system. Cells were maintained in culture media containing DMEM (Dulbecco's Modified Eagle Medium) with 4.5 g/L glucose, 10% fetal bovine serum, 100 U/mL, 1x non-essential amino acid, and 250 ug/mL G418 (Geneticin). Prior to testing of compounds, cells were plated at 10,000 cells/well in clear bottom 384-well black plate, and incubated overnight at 37C. with 5% CO2. On the day of experiment, culture media was removed, and replaced with assay buffer HBSS (Hanks' Balanced Salt Solution) with 20 mM HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid) and 0.1% BSA (bovine serum albumin) BSA containing calcium 5 dye (Molecular Devices) and 2.5 mM probenecid. After 1 hour incubation at 37C., 5% CO2 for 60 min, cells were pre-incubated with compounds for 30 minutes. ChEMBL. No reference

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

No literature references available for this target.

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