Detailed information for compound 1768771

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.495 | Formula: C23H28N4O
  • H donors: 0 H acceptors: 3 LogP: 3.17 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ncccc1N1C[C@@H]2[C@H](C1)CN(C2)C(=O)C12CC3CC(C2)CC(C1)C3
  • InChi: 1S/C23H28N4O/c24-10-20-21(2-1-3-25-20)26-11-18-13-27(14-19(18)12-26)22(28)23-7-15-4-16(8-23)6-17(5-15)9-23/h1-3,15-19H,4-9,11-14H2/t15?,16?,17?,18-,19+,23?
  • InChiKey: GYVJOZFXJPKNSE-ZOCJHBHESA-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
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 precursor. 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
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 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
Echinococcus multilocularis metabotropic glutamate receptor 2 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
Echinococcus granulosus metabotropic glutamate receptor 5 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 subtype 5a (mGluR5a), putative 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 japonicum hypothetical protein 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
Schistosoma mansoni choline o-acyltransferase 0.0124 0.0608 0.0608
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0421 0.2788 0.2788
Brugia malayi Choline O-acetyltransferase 0.0124 0.0608 0.1031
Loa Loa (eye worm) choline O-acetyltransferase 0.0124 0.0608 0.0977
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.031 0.1974 0.3401
Schistosoma mansoni P2X receptor subunit 0.1403 1 1
Onchocerca volvulus 0.0124 0.0608 0.5
Echinococcus multilocularis choline O acetyltransferase 0.0124 0.0608 0.0608
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0421 0.2788 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0816 0.569 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0124 0.0608 0.1031
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.031 0.1974 0.1974
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.031 0.1974 0.3441
Echinococcus multilocularis metabotropic glutamate receptor 5 0.006 0.0141 0.0141
Onchocerca volvulus 0.0124 0.0608 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.1403 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0141 0.0147
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0124 0.0608 0.0977
Onchocerca volvulus 0.0124 0.0608 0.5
Echinococcus granulosus choline O acetyltransferase 0.0124 0.0608 0.0608
Echinococcus granulosus p2X purinoceptor 4 0.1403 1 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.006 0.0141 0.0141
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.031 0.1974 0.6264
Brugia malayi Metabotropic glutamate receptor precursor. 0.0049 0.0058 0.006
Leishmania major carnitine palmitoyltransferase-like protein 0.031 0.1974 0.6264
Onchocerca volvulus 0.0124 0.0608 0.5
Schistosoma mansoni P2X receptor subunit 0.1403 1 1
Schistosoma mansoni choline o-acyltransferase 0.0124 0.0608 0.0608
Loa Loa (eye worm) hypothetical protein 0.0816 0.569 1
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.031 0.1974 1
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.031 0.1974 0.1974
Loa Loa (eye worm) hypothetical protein 0.0124 0.0608 0.0977
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0421 0.2788 1
Echinococcus multilocularis p2X purinoceptor 4 0.1403 1 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0421 0.2788 1
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0421 0.2788 0.2788
Brugia malayi Choline O-acetyltransferase 0.0124 0.0608 0.1031
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0056 0.0107 0.0107
Echinococcus granulosus p2X purinoceptor 4 0.1403 1 1
Echinococcus multilocularis p2X purinoceptor 4 0.1403 1 1
Schistosoma mansoni P2X receptor subunit 0.1403 1 1
Schistosoma mansoni P2X receptor subunit 0.1403 1 1

Activities

Activity type Activity value Assay description Source Reference
%max (binding) = 1.3 % 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) = 6.26 Negative allosteric modulation of human mGlu1 receptor expressed in HEK293A TREx cells assessed as calcium flux after 45 mins ChEMBL. 23932792
IC50 (binding) = 553 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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