Detailed information for compound 1764124

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 475.411 | Formula: C24H28Cl2N4O2
  • H donors: 1 H acceptors: 3 LogP: 6.45 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2c1cc(n2)c1ccc(cc1Cl)Cl
  • InChi: 1S/C24H28Cl2N4O2/c1-2-3-7-12-29-15-19(23(31)27-17-8-5-4-6-9-17)24(32)30-22(29)14-21(28-30)18-11-10-16(25)13-20(18)26/h10-11,13-15,17H,2-9,12H2,1H3,(H,27,31)
  • InChiKey: STUZQYFLKGLLHU-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 cannabinoid receptor 1 (brain) Starlite/ChEMBL References
Rattus norvegicus Cannabinoid CB1 receptor Starlite/ChEMBL References
Homo sapiens cannabinoid receptor 2 (macrophage) Starlite/ChEMBL References
Rattus norvegicus Cannabinoid CB2 receptor 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
Species Potential target Known druggable target Length Alignment span Identity
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 %
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 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 %
Loa Loa (eye worm) neuropeptide F receptor Cannabinoid CB2 receptor   360 aa 348 aa 24.7 %
Onchocerca volvulus Cannabinoid CB2 receptor   360 aa 327 aa 19.6 %
Onchocerca volvulus Cannabinoid CB2 receptor   360 aa 389 aa 21.1 %
Echinococcus granulosus neuropeptide receptor Cannabinoid CB2 receptor   360 aa 337 aa 24.0 %
Onchocerca volvulus Cannabinoid CB2 receptor   360 aa 330 aa 20.9 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Cannabinoid CB2 receptor   360 aa 311 aa 20.6 %
Onchocerca volvulus Cannabinoid CB2 receptor   360 aa 297 aa 21.9 %
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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0219 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0219 0.0001 0.0001
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0219 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0219 0.0001 0.0001
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0219 0 0.5
Schistosoma mansoni transient receptor potential channel 0.0219 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0227 1 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0219 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0219 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0219 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0219 0 0.5
Toxoplasma gondii hypothetical protein 0.0219 0 0.5
Leishmania major hypothetical protein, unknown function 0.0219 0 0.5
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0219 0 0.5
Echinococcus multilocularis short transient receptor potential channel 6 0.0227 0.9999 0.9999
Toxoplasma gondii transporter, cation channel family protein 0.0219 0 0.5
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0219 0 0.5
Leishmania major hypothetical protein, conserved 0.0219 0 0.5
Echinococcus granulosus short transient receptor potential channel 6 0.0227 0.9999 0.9999
Schistosoma mansoni transient receptor potential channel 0.0219 0.0001 0.0001
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0219 0 0.5
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0219 0 0.5
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0219 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0227 1 1
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0219 0 0.5
Toxoplasma gondii hypothetical protein 0.0219 0 0.5
Onchocerca volvulus 0.0219 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0219 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0219 0.0001 0.0001
Echinococcus granulosus transient receptor potential cation channel 0.0227 1 1
Echinococcus granulosus transient receptor potential cation channel 0.0219 0.0001 0.0001
Schistosoma mansoni transient receptor potential channel 0.0227 0.9999 1
Echinococcus multilocularis transient receptor potential cation channel 0.0227 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 38 % Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane at > 10 uM after 90 mins by scintillation counting analysis ChEMBL. 23697626
Activity (functional) = 45 % Inverse agonist activity at human CB2 receptor expressed in CHO cell membrane assessed as increase in forskolin-stimulated cAMP production at 1 uM by scintillation counting analysis relative to WIN55212-2 ChEMBL. 23697626
Activity (binding) = 47 % Displacement of [3H]CP-55940 from Sprague-Dawley rat brain CB1 receptor at > 10 uM after 90 mins by scintillation counting analysis ChEMBL. 23697626
Activity (functional) = 65 % Inverse agonist activity at human CB2 receptor expressed in CHO cell membrane assessed as increase in forskolin-stimulated cAMP production at 10 uM by scintillation counting analysis relative to WIN55212-2 ChEMBL. 23697626
Ki (binding) = 52 nM Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis ChEMBL. 23697626
Ki (binding) = 60 nM Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis ChEMBL. 23697626
Ki (binding) > 10000 nM Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis ChEMBL. 23697626
Ki (binding) > 10000 nM Displacement of [3H]CP-55940 from Sprague-Dawley rat brain CB1 receptor after 90 mins by scintillation counting analysis ChEMBL. 23697626

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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