Detailed information for compound 2094805

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 450.55 | Formula: C25H26N2O4S
  • H donors: 0 H acceptors: 3 LogP: 4.26 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1)n1c(C)cc(c1C)C(=O)CSc1ccc(cc1)N(C(=O)C)C
  • InChi: 1S/C25H26N2O4S/c1-16-14-23(17(2)27(16)21-8-6-19(7-9-21)25(30)31-5)24(29)15-32-22-12-10-20(11-13-22)26(4)18(3)28/h6-14H,15H2,1-5H3
  • InChiKey: NADNOPSVGHDFRP-UHFFFAOYSA-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 4 No references
Homo sapiens glutamate receptor, metabotropic 7 Starlite/ChEMBL No references
Homo sapiens glutamate receptor, metabotropic 8 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus 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
Schistosoma japonicum Metabotropic glutamate receptor precursor, 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
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
Loa Loa (eye worm) glutamate receptor 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
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), 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
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
Echinococcus granulosus metabotropic glutamate receptor 5 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
Onchocerca volvulus 0.0211 0.0373 1
Echinococcus multilocularis leukotriene A 4 hydrolase 0.3973 1 1
Schistosoma mansoni aminopeptidase A (M01 family) 0.0211 0.0373 0.0373
Trypanosoma brucei Aminopeptidase M1, putative 0.0211 0.0373 1
Loa Loa (eye worm) TATA binding protein associated factor 0.0211 0.0373 0.0373
Brugia malayi Receptor family ligand binding region containing protein 0.0103 0.0097 0.0215
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0211 0.0373 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0211 0.0373 0.0373
Loa Loa (eye worm) hypothetical protein 0.0211 0.0373 0.0373
Loa Loa (eye worm) hypothetical protein 0.0103 0.0097 0.0097
Echinococcus granulosus metabotropic glutamate receptor 5 0.0497 0.1103 0.1103
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.0124 0.0124
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0211 0.0373 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0211 0.0373 0.0373
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0211 0.0373 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0211 0.0373 0.0373
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0211 0.0373 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.0124 0.3338
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0211 0.0373 1
Brugia malayi metabotropic glutamate receptor type 2 0.0197 0.0336 0.0745
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0365 0.0768 0.1704
Loa Loa (eye worm) peptidase family M1 containing protein 0.0211 0.0373 0.0373
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0211 0.0373 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0211 0.0373 0.0373
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0211 0.0373 0.0373
Onchocerca volvulus 0.0211 0.0373 1
Echinococcus granulosus metabotropic glutamate receptor 2 0.0338 0.0697 0.0697
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0459 0.1006 0.1006
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0103 0.0097 0.0097
Mycobacterium ulcerans aminopeptidase N PepN 0.0211 0.0373 0.5
Loa Loa (eye worm) hypothetical protein 0.0211 0.0373 0.0373
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0211 0.0373 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.0124 0.0124
Trypanosoma brucei Aminopeptidase M1, putative 0.0211 0.0373 1
Mycobacterium ulcerans aminopeptidase N PepN 0.0211 0.0373 0.5
Onchocerca volvulus 0.0211 0.0373 1
Echinococcus granulosus aminopeptidase N 0.0211 0.0373 0.0373
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0497 0.1103 0.1103
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.3973 1 1
Loa Loa (eye worm) leukotriene A4 hydrolase 0.3973 1 1
Giardia lamblia Kinase, PLK 0.0114 0.0124 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0211 0.0373 1
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0211 0.0373 1
Echinococcus multilocularis aminopeptidase N 0.0211 0.0373 0.0373
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0211 0.0373 1
Schistosoma mansoni metabotropic glutamate receptor 0.0197 0.0336 0.0336
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0211 0.0373 0.0373
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0338 0.0697 0.0697
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.0124 0.0124
Loa Loa (eye worm) hypothetical protein 0.0211 0.0373 0.0373
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0211 0.0373 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.2339 0.2339
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0103 0.0097 0.0097
Loa Loa (eye worm) aminopeptidase N 0.0211 0.0373 0.0373
Toxoplasma gondii aminopeptidase n, putative 0.0211 0.0373 0.5
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.0124 0.0124
Schistosoma mansoni metabotropic glutamate receptor 0.0338 0.0697 0.0697
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0211 0.0373 0.0373
Trypanosoma cruzi aminopeptidase, putative 0.0211 0.0373 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.0124 0.0276
Trypanosoma cruzi aminopeptidase, putative 0.0211 0.0373 1
Brugia malayi Peptidase family M1 containing protein 0.0211 0.0373 0.0827
Brugia malayi TATA binding protein associated factor 0.0211 0.0373 0.0827
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0211 0.0373 0.0373
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0211 0.0373 0.0373
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0211 0.0373 0.0373
Loa Loa (eye worm) glutamate receptor 0.0403 0.0865 0.0865
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0211 0.0373 0.5
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0211 0.0373 1
Toxoplasma gondii aminopeptidase N protein 0.0211 0.0373 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0211 0.0373 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0403 0.0865 0.1919
Trypanosoma cruzi Aminopeptidase M1, putative 0.0211 0.0373 1
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0211 0.0373 0.0373
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0211 0.0373 0.5
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0211 0.0373 0.5
Entamoeba histolytica aminopeptidase, putative 0.0211 0.0373 1
Trypanosoma brucei aminopeptidase, putative 0.0211 0.0373 1
Brugia malayi Peptidase family M1 containing protein 0.0211 0.0373 0.0827
Brugia malayi hypothetical protein 0.1826 0.4507 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0211 0.0373 1
Toxoplasma gondii aminopeptidase N, putative 0.0211 0.0373 0.5
Brugia malayi hypothetical protein 0.0211 0.0373 0.0827
Loa Loa (eye worm) hypothetical protein 0.0497 0.1103 0.1103
Brugia malayi hypothetical protein 0.0211 0.0373 0.0827
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0211 0.0373 0.0373
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0211 0.0373 0.0373
Brugia malayi Peptidase family M1 containing protein 0.0211 0.0373 0.0827
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0211 0.0373 0.0373
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0211 0.0373 0.0373
Loa Loa (eye worm) glutamate receptor 0.0159 0.0239 0.0239

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 3.3 uM PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu8/calcium. (Class of assay: confirmatory) ChEMBL. No reference
EC50 (functional) 10 uM PubChem BioAssay. Potency at mGlu7 using calcium mobilization. (Class of assay: confirmatory) ChEMBL. No reference
EC50 (functional) 10 uM PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7 and mGlu8: Potency at rat mGlu4/calcium. (Class of assay: confirmatory) 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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