Detailed information for compound 318006

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 531.641 | Formula: C26H29NO7S2
  • H donors: 1 H acceptors: 5 LogP: 3.8 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCC(=O)N[C@H](c1ccc(cc1)S(=O)(=O)c1ccc(cc1S(=O)(=O)c1ccc(cc1)OC)OC)C
  • InChi: 1S/C26H29NO7S2/c1-5-6-26(28)27-18(2)19-7-12-22(13-8-19)35(29,30)24-16-11-21(34-4)17-25(24)36(31,32)23-14-9-20(33-3)10-15-23/h7-18H,5-6H2,1-4H3,(H,27,28)/t18-/m0/s1
  • InChiKey: IDNXFVZPYHDCNJ-SFHVURJKSA-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 cannabinoid receptor 1 (brain) 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis geminin 0.0186 0.1858 0.009
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0436 0.4751 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0436 0.4751 1
Loa Loa (eye worm) hypothetical protein 0.0436 0.4751 1
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0259 0.2708 0.3117
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0205 0.2073 0.5
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0179 0.1784 0.3754
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0436 0.4751 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0053 0.0319 0.0672
Brugia malayi hypothetical protein 0.0259 0.2708 0.5701
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0 0.5
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0436 0.4751 0.5
Schistosoma mansoni hypothetical protein 0.0186 0.1858 0.3472
Echinococcus multilocularis survival motor neuron protein 1 0.0259 0.2708 0.1126
Loa Loa (eye worm) hypothetical protein 0.0259 0.2708 0.5701
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0436 0.4751 1
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0436 0.4751 1
Loa Loa (eye worm) hypothetical protein 0.0179 0.1784 0.3754
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0179 0.1784 0.3304
Onchocerca volvulus 0.0053 0.0319 0.5
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0436 0.4751 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0205 0.2073 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0 0.5
Echinococcus granulosus geminin 0.0186 0.1858 0.025
Schistosoma mansoni hypothetical protein 0.0186 0.1858 0.3472
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0205 0.2073 1
Schistosoma mansoni patched 1 0.0179 0.1784 0.3304
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0436 0.4751 0.3612
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0205 0.2073 1
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0436 0.4751 1
Brugia malayi CHE-14 protein 0.0179 0.1784 0.3754

Activities

Activity type Activity value Assay description Source Reference
Ki (functional) = 6.2 nM Binding affinity for cannabinoid receptor 2 was determined by using [35S]-GTP-gammaS, as radioligand ChEMBL. 15664857
Ki (binding) = 1173 nM Binding affinity for cannabinoid receptor 1 ChEMBL. 15664857
Ki (binding) = 1173 nM Binding affinity for cannabinoid receptor 1 ChEMBL. 15664857
Selectivity (binding) = 189 Selectivity of cannabinoid receptor 2 over cannabinoid receptor 1 ChEMBL. 15664857
Selectivity (binding) = 189 Selectivity of cannabinoid receptor 2 over cannabinoid receptor 1 ChEMBL. 15664857

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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