Detailed information for compound 512687

Basic information

Technical information
  • TDR Targets ID: 512687
  • Name: 2-(2,6-diethylphenyl)-5-(3,4-dihydro-1H-isoqu inolin-2-yl)-4-methoxy-5,6,7,8-tetrahydroquin oline
  • MW: 426.593 | Formula: C29H34N2O
  • H donors: 0 H acceptors: 1 LogP: 6.26 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(nc2c1C(CCC2)N1CCc2c(C1)cccc2)c1c(CC)cccc1CC
  • InChi: 1S/C29H34N2O/c1-4-20-12-8-13-21(5-2)28(20)25-18-27(32-3)29-24(30-25)14-9-15-26(29)31-17-16-22-10-6-7-11-23(22)19-31/h6-8,10-13,18,26H,4-5,9,14-17,19H2,1-3H3
  • InChiKey: UJAQFXNVJNHNFX-UHFFFAOYSA-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 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
Echinococcus granulosus tar DNA binding protein 0.0062 0.1101 0.1101
Loa Loa (eye worm) hypothetical protein 0.0049 0.0577 0.1665
Schistosoma mansoni hypothetical protein 0.0067 0.129 0.3601
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.1101 0.4313
Brugia malayi Cache domain containing protein 0.0057 0.0908 0.3556
Schistosoma mansoni metabotropic glutamate receptor 0.0048 0.0534 0.1492
Echinococcus granulosus jumonji domain containing protein 0.004 0.0207 0.0207
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0121 0.3462 0.3462
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0089 0.2182 0.855
Loa Loa (eye worm) TAR-binding protein 0.0062 0.1101 0.318
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1101 0.3073
Brugia malayi Metabotropic glutamate receptor precursor. 0.0099 0.2552 1
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0063 0.1119 0.3124
Loa Loa (eye worm) glutamate receptor 0.0039 0.0164 0.0474
Schistosoma mansoni jumonji domain containing protein 0.0075 0.1592 0.4444
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0112 0.3092 0.8632
Schistosoma mansoni metabotropic glutamate receptor 0.0083 0.1913 0.5342
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0083 0.1913 0.1913
Brugia malayi TAR-binding protein 0.0062 0.1101 0.4313
Schistosoma mansoni serine-rich repeat protein 0.0067 0.129 0.3601
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1101 0.3073
Echinococcus granulosus voltage dependent calcium channel subunit 0.013 0.3793 0.3793
Brugia malayi jmjC domain containing protein 0.0094 0.2362 0.9253
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0094 0.2362 0.2362
Echinococcus granulosus metabotropic glutamate receptor 5 0.0121 0.3462 0.3462
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0207 0.0207
Echinococcus multilocularis tar DNA binding protein 0.0062 0.1101 0.1101
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.1101 0.318
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0977 0.2823
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1101 0.3073
Loa Loa (eye worm) RNA binding protein 0.0062 0.1101 0.318
Brugia malayi metabotropic glutamate receptor type 2 0.0048 0.0534 0.2094
Echinococcus multilocularis voltage dependent calcium channel subunit 0.013 0.3793 0.3793
Loa Loa (eye worm) hypothetical protein 0.0057 0.0908 0.2622
Echinococcus granulosus metabotropic glutamate receptor 2 0.0083 0.1913 0.1913
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0124 0.3582 1
Treponema pallidum methyl-accepting chemotaxis protein (mcp2-1) 0.0264 0.9158 0.5
Loa Loa (eye worm) hypothetical protein 0.0121 0.3462 1
Brugia malayi RNA binding protein 0.0062 0.1101 0.4313
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0094 0.2362 0.2362
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1101 0.3073
Loa Loa (eye worm) glutamate receptor 0.0099 0.2552 0.7372
Schistosoma mansoni tar DNA-binding protein 0.0062 0.1101 0.3073
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0285 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.1 uM Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization ChEMBL. 18378452
IC50 (functional) = 1.1 uM Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization ChEMBL. 18378452
Ki (binding) = 0.035 uM Displacement of [125I]C5a from human C5a receptor in U937 cells ChEMBL. 18378452
Ki (binding) = 0.035 uM Displacement of [125I]C5a from human C5a receptor in U937 cells ChEMBL. 18378452

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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