Detailed information for compound 942545

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 363.451 | Formula: C19H29N3O4
  • H donors: 1 H acceptors: 3 LogP: 2.3 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@@H]1CCCCN1C(=O)C1CCOCC1)Nc1noc(c1)C(C)(C)C
  • InChi: 1S/C19H29N3O4/c1-19(2,3)15-12-16(21-26-15)20-17(23)14-6-4-5-9-22(14)18(24)13-7-10-25-11-8-13/h12-14H,4-11H2,1-3H3,(H,20,21,23)/t14-/m0/s1
  • InChiKey: SZJWSJRAHGKJDN-AWEZNQCLSA-N  

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 cannabinoid receptor 2 (macrophage) 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
Trichomonas vaginalis bromodomain-containing protein, putative 0.0448 0.5873 0.3163
Echinococcus multilocularis Bromodomain containing protein 0.0323 0.3963 0.3963
Trichomonas vaginalis conserved hypothetical protein 0.0448 0.5873 0.3163
Echinococcus granulosus CREB binding protein 0.0442 0.579 0.579
Loa Loa (eye worm) bromodomain containing protein 0.0323 0.3963 0.3605
Entamoeba histolytica bromodomain-containing protein 0.0323 0.3963 1
Echinococcus multilocularis serine:threonine protein kinase:endoribonuclease 0.0101 0.0561 0.0561
Trichomonas vaginalis bromodomain-containing protein, putative 0.0717 1 1
Toxoplasma gondii bromodomain-containing protein 0.0323 0.3963 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0448 0.5873 0.3163
Echinococcus multilocularis bromodomain containing 2 0.0717 1 1
Trichomonas vaginalis bromodomain containing protein, putative 0.0448 0.5873 0.3163
Echinococcus granulosus bromodomain containing 2 0.0717 1 1
Loa Loa (eye worm) hypothetical protein 0.0717 1 1
Entamoeba histolytica bromodomain-containing protein 0.0323 0.3963 1
Loa Loa (eye worm) hypothetical protein 0.0186 0.1851 0.1367
Echinococcus multilocularis CREB binding protein 0.0318 0.3886 0.3886
Brugia malayi Bromodomain containing protein 0.0717 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0394 0.5043 0.1789
Trichomonas vaginalis bromodomain-containing protein, putative 0.0717 1 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0448 0.5873 0.3163
Echinococcus granulosus CREB binding protein 0.0291 0.3468 0.3468
Brugia malayi hypothetical protein 0.0269 0.3134 0.2726
Schistosoma mansoni bromodomain-containing protein 3 brd3 0.0717 1 1
Entamoeba histolytica bromodomain-containing protein 0.0323 0.3963 1
Giardia lamblia Kinase, putative 0.0323 0.3963 0.5
Onchocerca volvulus 0.0323 0.3963 0.5
Echinococcus granulosus serine:threonine protein kinase:endoribonuclease 0.0101 0.0561 0.0561
Loa Loa (eye worm) CBP-B 0.0322 0.3939 0.3578
Brugia malayi TAZ zinc finger family protein 0.0442 0.579 0.554

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 111 nM Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins ChEMBL. 25575658
EC50 (functional) > 20000 nM Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins ChEMBL. 25575658
T1/2 (ADMET) > 120 min Half life in human liver microsomes at 1 uM in presence of NADPH by LC-MS/MS method ChEMBL. 25575658

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.