Detailed information for compound 1730274

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 399.914 | Formula: C22H26ClN3O2
  • H donors: 2 H acceptors: 2 LogP: 4.26 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)C(=O)N[C@H]1CCC[C@@H](C1)NC(=O)c1ccc(cc1)N(C)C
  • InChi: 1S/C22H26ClN3O2/c1-26(2)20-11-9-15(10-12-20)21(27)24-18-7-4-8-19(14-18)25-22(28)16-5-3-6-17(23)13-16/h3,5-6,9-13,18-19H,4,7-8,14H2,1-2H3,(H,24,27)(H,25,28)/t18-,19-/m0/s1
  • InChiKey: RSKKUEYUIMNSNS-OALUTQOASA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glutamate receptor, metabotropic 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum hypothetical protein 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
Brugia malayi Metabotropic glutamate receptor precursor. 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
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 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
Echinococcus multilocularis metabotropic glutamate receptor 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
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 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
Loa Loa (eye worm) glutamate receptor 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
Schistosoma mansoni rap gtpase-activating protein 0.0109 0.2461 0.2461
Schistosoma mansoni serine/threonine protein kinase 0.011 0.2499 0.2499
Echinococcus granulosus Vam6:Vps39 protein 0.0109 0.2461 0.2076
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.011 0.2499 0.3154
Schistosoma mansoni vam6/vps39 related 0.0109 0.2461 0.2461
Brugia malayi Temporarily assigned gene name protein 59 0.0109 0.2461 0.2461
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.011 0.2499 0.3154
Brugia malayi Protein kinase domain containing protein 0.011 0.2499 0.2499
Brugia malayi hypothetical protein 0.0109 0.2461 0.2461
Loa Loa (eye worm) hypothetical protein 0.0109 0.2461 0.188
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.0109 0.2461 0.5
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.011 0.2499 0.2117
Schistosoma mansoni hypothetical protein 0.0109 0.2461 0.2461
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0044 0.0592 0.0592
Loa Loa (eye worm) hypothetical protein 0.0109 0.2461 0.188
Echinococcus granulosus GTPase activating Rap:RanGAP domain 3 0.0109 0.2461 0.2076
Echinococcus multilocularis GTPase activating Rap:RanGAP domain 3 0.0109 0.2461 0.3093
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.0109 0.2461 0.5
Brugia malayi Metabotropic glutamate receptor precursor. 0.0049 0.0725 0.0725
Echinococcus multilocularis 0.0261 0.685 1
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.0109 0.2461 0.2461
Echinococcus granulosus metabotropic glutamate receptor 5 0.006 0.1051 0.0587
Trypanosoma brucei Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.0109 0.2461 0.5
Echinococcus granulosus serine:threonine protein kinase mig 15 0.0368 0.9961 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0056 0.0918 0.0918
Echinococcus multilocularis metabotropic glutamate receptor 5 0.006 0.1051 0.0875
Onchocerca volvulus 0.0109 0.2461 0.5
Loa Loa (eye worm) hypothetical protein 0.0109 0.2461 0.188
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.011 0.2499 0.2117
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.0261 0.685 0.6632
Loa Loa (eye worm) hypothetical protein 0.006 0.1051 0.0354
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.0109 0.2461 0.2461
Schistosoma mansoni metabotropic glutamate receptor 0.0041 0.0495 0.0495
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.011 0.2499 0.3154
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.011 0.2499 0.2117
Schistosoma mansoni serine/threonine protein kinase 0.011 0.2499 0.2499
Schistosoma mansoni protein kinase 0.011 0.2499 0.2499
Echinococcus granulosus protein kinase 0.0261 0.685 0.6714
Schistosoma mansoni protein kinase 0.0261 0.685 0.685
Loa Loa (eye worm) STE/STE20/KHS protein kinase 0.011 0.2499 0.1921
Loa Loa (eye worm) hypothetical protein 0.0368 0.9961 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 473 nM Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay ChEMBL. 23357634

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.