Detailed information for compound 1966623

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 492.56 | Formula: C23H27F3N6OS
  • H donors: 2 H acceptors: 2 LogP: 7.42 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCn1nc(s/c/1=N\C(=O)c1cc(ccc1NNc1ccccn1)C(F)(F)F)C(C)(C)C
  • InChi: 1S/C23H27F3N6OS/c1-5-6-13-32-21(34-20(31-32)22(2,3)4)28-19(33)16-14-15(23(24,25)26)10-11-17(16)29-30-18-9-7-8-12-27-18/h7-12,14,29H,5-6,13H2,1-4H3,(H,27,30)/b28-21-
  • InChiKey: QADNUFAEYHCFKX-HFTWOUSFSA-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
Rattus norvegicus Cannabinoid CB2 receptor Starlite/ChEMBL No references
Homo sapiens cannabinoid receptor 2 (macrophage) Starlite/ChEMBL No 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis allatostatin A receptor Cannabinoid CB2 receptor   360 aa 342 aa 22.8 %
Schistosoma mansoni opsin-like receptor Cannabinoid CB2 receptor   360 aa 314 aa 22.0 %
Onchocerca volvulus Cannabinoid CB2 receptor   360 aa 327 aa 19.6 %
Loa Loa (eye worm) neuropeptide F receptor Cannabinoid CB2 receptor   360 aa 348 aa 24.7 %
Onchocerca volvulus Cannabinoid CB2 receptor   360 aa 389 aa 21.1 %
Onchocerca volvulus Phospholipase d-related homolog Cannabinoid CB2 receptor   360 aa 309 aa 23.3 %
Echinococcus multilocularis neuropeptide receptor Cannabinoid CB2 receptor   360 aa 299 aa 24.7 %
Echinococcus granulosus allatostatin A receptor Cannabinoid CB2 receptor   360 aa 363 aa 22.9 %
Schistosoma mansoni biogenic amine (5HT) receptor Cannabinoid CB2 receptor   360 aa 370 aa 23.5 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Cannabinoid CB2 receptor   360 aa 360 aa 23.1 %
Schistosoma mansoni peptide (allatostatin)-like receptor Cannabinoid CB2 receptor   360 aa 323 aa 22.6 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Cannabinoid CB2 receptor   360 aa 370 aa 23.8 %
Onchocerca volvulus Cannabinoid CB2 receptor   360 aa 330 aa 20.9 %
Echinococcus granulosus neuropeptide receptor Cannabinoid CB2 receptor   360 aa 337 aa 24.0 %
Onchocerca volvulus Cannabinoid CB2 receptor   360 aa 297 aa 21.9 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Cannabinoid CB2 receptor   360 aa 311 aa 20.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0029 0.2755 0.5262
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0049 0.5235 0.5235
Loa Loa (eye worm) hypothetical protein 0.0047 0.4983 0.9518
Echinococcus granulosus Tolloid protein 1 0.0049 0.5235 1
Plasmodium falciparum plasmepsin IV 0.0029 0.2755 0.5
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0029 0.2755 0.5
Plasmodium falciparum plasmepsin I 0.0029 0.2755 0.5
Plasmodium falciparum plasmepsin VI 0.0029 0.2755 0.5
Echinococcus granulosus laminin 0.0016 0.1035 0.1977
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0049 0.5235 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.2755 0.5262
Loa Loa (eye worm) hypothetical protein 0.0016 0.1035 0.1977
Plasmodium vivax aspartyl proteinase, putative 0.0029 0.2755 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 0.0834 0.1592
Schistosoma mansoni cathepsin D (A01 family) 0.0087 1 1
Echinococcus multilocularis Tolloid protein 1 0.0049 0.5235 1
Onchocerca volvulus Arrow homolog 0.0014 0.0834 1
Brugia malayi Calcium binding EGF domain containing protein 0.0016 0.1035 1
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0016 0.1035 0.1977
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0029 0.2755 0.2755
Loa Loa (eye worm) hypothetical protein 0.002 0.1561 0.2981
Plasmodium vivax plasmepsin IV, putative 0.0029 0.2755 0.5
Schistosoma mansoni egf-like domain protein 0.0014 0.0834 0.0834
Brugia malayi Fibulin-1 precursor 0.0016 0.1035 1
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0029 0.2755 0.5262
Toxoplasma gondii aspartyl protease ASP1 0.0029 0.2755 1
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0029 0.2755 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0834 0.1592
Echinococcus multilocularis fibrillin 1 0.0016 0.1035 0.1977
Loa Loa (eye worm) AStacin protease 0.0031 0.2911 0.5562
Plasmodium falciparum plasmepsin II 0.0029 0.2755 0.5
Echinococcus multilocularis laminin 0.0016 0.1035 0.1977
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0014 0.0834 0.1592
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0029 0.2755 0.5262
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0014 0.0834 0.8054

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 5.6 nM BindingDB_Patents: Radioligand Binding Assay. HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer. ChEMBL. No reference
Ki (binding) = 5.6 nM BindingDB_Patents: Radioligand Binding Assay. HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000x g for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 20 ug/well for rat CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 45 min incubation at 30u C., binding reaction was terminated by the addition of 300 ul/well of cold assay buffer. ChEMBL. No reference
Ki (binding) = 32 nM BindingDB_Patents: Radioligand Binding Assay. HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000xg for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 5 ug/well for human CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 90 min incubation at 30 C., binding reaction was terminated by the addition of 300 uL/well of cold assay buffer. ChEMBL. No reference
Ki (binding) = 32 nM BindingDB_Patents: Radioligand Binding Assay. HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2x 10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000xg for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 5 ug/well for human CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 90 min incubation at 30 C., binding reaction was terminated by the addition of 300 uL/well of cold assay buffer. 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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