Detailed information for compound 1768775

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 354.489 | Formula: C21H30N4O
  • H donors: 0 H acceptors: 2 LogP: 3.42 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCC2(CC1)CCCC2)N1C[C@@H]2[C@H](C1)CN(C2)c1ccccn1
  • InChi: 1S/C21H30N4O/c26-20(23-11-8-21(9-12-23)6-2-3-7-21)25-15-17-13-24(14-18(17)16-25)19-5-1-4-10-22-19/h1,4-5,10,17-18H,2-3,6-9,11-16H2/t17-,18+
  • InChiKey: WGSYAZICWYDFSE-HDICACEKSA-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 glutamate receptor, metabotropic 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus metabotropic glutamate receptor 5 Get druggable targets OG5_127095 All targets in OG5_127095
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus multilocularis metabotropic glutamate receptor 5 Get druggable targets OG5_127095 All targets in OG5_127095
Brugia malayi Metabotropic glutamate receptor precursor. Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus granulosus metabotropic glutamate receptor 2 Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127095 All targets in OG5_127095
Loa Loa (eye worm) glutamate receptor Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma mansoni metabotropic glutamate receptor Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma japonicum Metabotropic glutamate receptor precursor, putative Get druggable targets OG5_127095 All targets in OG5_127095
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus multilocularis metabotropic glutamate receptor 2 Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma japonicum ko:K04606 glutamate receptor, metabotropic 3, putative Get druggable targets OG5_127095 All targets in OG5_127095

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
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.042 0.4898 1
Brugia malayi Choline O-acetyltransferase 0.0124 0.1234 0.1234
Echinococcus multilocularis metabotropic glutamate receptor 5 0.006 0.045 0.0243
Echinococcus granulosus choline O acetyltransferase 0.0124 0.1234 0.1044
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0309 0.3529 0.3322
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0815 0.9776 0.9776
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.042 0.4898 0.4788
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0833 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0833 1 1
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0833 1 1
Schistosoma mansoni choline o-acyltransferase 0.0124 0.1234 0.1234
Brugia malayi Choline O-acetyltransferase 0.0124 0.1234 0.1234
Brugia malayi Metabotropic glutamate receptor precursor. 0.0049 0.031 0.031
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.042 0.4898 0.4788
Echinococcus granulosus metabotropic glutamate receptor 5 0.006 0.045 0.0243
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0124 0.1234 0.0953
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0056 0.0393 0.0393
Loa Loa (eye worm) choline O-acetyltransferase 0.0124 0.1234 0.0953
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.042 0.4898 1
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0309 0.3529 0.3389
Leishmania major carnitine palmitoyltransferase-like protein 0.0309 0.3529 0.6264
Schistosoma mansoni metabotropic glutamate receptor 0.0041 0.0212 0.0212
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0124 0.1234 0.1234
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0309 0.3529 0.6264
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0833 1 1
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0833 1 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0309 0.3529 0.3529
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0833 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.045 0.0144
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.042 0.4898 1
Loa Loa (eye worm) hypothetical protein 0.0124 0.1234 0.0953
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0309 0.3529 1
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0309 0.3529 0.3389
Loa Loa (eye worm) hypothetical protein 0.0815 0.9776 0.9769
Schistosoma mansoni choline o-acyltransferase 0.0124 0.1234 0.1234
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0044 0.0253 0.0253
Echinococcus multilocularis choline O acetyltransferase 0.0124 0.1234 0.1044
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0833 1 1

Activities

Activity type Activity value Assay description Source Reference
%max (binding) = 0.7 % Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux at 30 uM after 45 mins relative to glutamate ChEMBL. 23932792
IC50 (binding) = 6.11 Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins ChEMBL. 23932792
IC50 (binding) = 769 nM Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins ChEMBL. 23932792

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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