Detailed information for compound 1727997

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 312.492 | Formula: C21H32N2
  • H donors: 1 H acceptors: 0 LogP: 4.82 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(c1ccc(cc1)CN[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)CC
  • InChi: 1S/C21H32N2/c1-3-23(4-2)20-7-5-16(6-8-20)15-22-21-12-17-9-18(13-21)11-19(10-17)14-21/h5-8,17-19,22H,3-4,9-15H2,1-2H3/t17-,18+,19-,21-
  • InChiKey: WRQSBFFSUHQVFI-YUNDZKQISA-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 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
Brugia malayi ABC transporter family protein 0.0007 0.0156 0.0156
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0007 0.0156 0.5
Trypanosoma cruzi multidrug resistance protein E, putative 0.0007 0.0156 0.5
Brugia malayi hypothetical protein 0.0007 0.0156 0.0156
Loa Loa (eye worm) hypothetical protein 0.0007 0.0156 0.0156
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0007 0.0156 0.0156
Entamoeba histolytica ATP-binding cassette protein, putative 0.0007 0.0156 0.0156
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0007 0.0156 0.5
Echinococcus multilocularis multidrug resistance protein 1 0.0016 0.5674 0.5606
Loa Loa (eye worm) ABC transporter 0.0007 0.0156 0.0156
Giardia lamblia ABC transporter, putative 0.0007 0.0156 1
Trypanosoma brucei ABC transporter of the mitochondrion, putative 0.0007 0.0156 0.5
Schistosoma mansoni multidrug resistance protein 0.0007 0.0156 0.0156
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0007 0.0156 0.5
Loa Loa (eye worm) hypothetical protein 0.0007 0.0156 0.0156
Brugia malayi multidrug Resistance Protein family member (mrp-5), putative 0.0007 0.0156 0.0156
Giardia lamblia Multidrug resistance-associated protein 1 0.0007 0.0156 1
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0007 0.0156 0.5
Brugia malayi ABC transporter transmembrane region family protein 0.0007 0.0156 0.0156
Trypanosoma brucei ABC transporter, mitochondrial, putative 0.0007 0.0156 0.5
Echinococcus granulosus multidrug resistance associated protein 7 0.0007 0.0156 0.0156
Loa Loa (eye worm) hypothetical protein 0.0023 0.9844 0.9844
Schistosoma mansoni multidrug resistance protein 0.0007 0.0156 0.0156
Echinococcus granulosus ATP binding cassette sub family B 0.0007 0.0156 0.0156
Giardia lamblia Multidrug resistance-associated protein 1 0.0007 0.0156 1
Brugia malayi ABC transporter family protein 0.0007 0.0156 0.0156
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0007 0.0156 0.5
Echinococcus granulosus ATP binding cassette sub family B 0.0007 0.0156 0.0156
Mycobacterium ulcerans drugs-transport transmembrane ATP-binding protein ABC transporter 0.0007 0.0156 0.5
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0007 0.0156 0.0156
Giardia lamblia MRP-like ABC transporter 0.0007 0.0156 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0007 0.0156 0.5
Echinococcus granulosus multidrug resistance protein 1 0.0016 0.5674 0.5674
Entamoeba histolytica ATP-binding cassette protein, putative 0.0007 0.0156 0.0156
Schistosoma mansoni smdr1 0.0007 0.0156 0.0156
Echinococcus multilocularis ATP binding cassette sub family B 0.0023 0.9844 0.9841
Trypanosoma brucei multidrug resistance protein E 0.0007 0.0156 0.5
Brugia malayi ABC transporter transmembrane region family protein 0.0007 0.0156 0.0156
Echinococcus granulosus multidrug resistance protein 1 0.0016 0.5674 0.5674
Trypanosoma brucei p-glycoprotein 0.0007 0.0156 0.5
Trypanosoma cruzi ABC transporter of the mitochondrion, putative 0.0007 0.0156 0.5
Brugia malayi multidrug resistance related protein 1 0.0007 0.0156 0.0156
Entamoeba histolytica hypothetical protein 0.0007 0.0156 0.0156
Entamoeba histolytica ATP-binding cassette protein, putative 0.0007 0.0156 0.0156
Loa Loa (eye worm) ABC transporter 0.0007 0.0156 0.0156
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0016 0.5674 0.5674
Echinococcus granulosus multidrug resistance associated protein 1 0.0007 0.0156 0.0156
Entamoeba histolytica P-glycoprotein 6, putative 0.0007 0.0156 0.0156
Entamoeba histolytica P-glycoprotein 6, putative 0.0007 0.0156 0.0156
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0007 0.0156 0.5
Wolbachia endosymbiont of Brugia malayi ABC-type multidrug transport system, ATPase and permease component 0.0007 0.0156 0.5
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0007 0.0156 0.5
Loa Loa (eye worm) hypothetical protein 0.0007 0.0156 0.0156
Schistosoma mansoni multidrug resistance protein 0.0007 0.0156 0.0156
Brugia malayi P-glycoprotein-like protein 0.0007 0.0156 0.0156
Schistosoma mansoni multidrug resistance protein 0.0007 0.0156 0.0156
Trypanosoma cruzi ABC transporter, mitochondrial, putative 0.0007 0.0156 0.5
Loa Loa (eye worm) ABC transporter 0.0007 0.0156 0.0156
Wolbachia endosymbiont of Brugia malayi ABC-type protease secretion system, ATPase and permease component, AprD 0.0007 0.0156 0.5
Mycobacterium ulcerans component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD 0.0007 0.0156 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0007 0.0156 0.0156
Entamoeba histolytica multidrug resistance protein, putative 0.0007 0.0156 0.0156
Schistosoma mansoni multidrug resistance protein 0.0007 0.0156 0.0156
Brugia malayi ABC transporter 0.0007 0.0156 0.0156
Schistosoma mansoni ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7) 0.0007 0.0156 0.0156
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0007 0.0156 0.5
Entamoeba histolytica ABC transporter, putative 0.0007 0.0156 0.0156
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0023 0.9844 0.9844
Brugia malayi ABC transporter family protein 0.0007 0.0156 0.0156

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) Displacement of [3H]CP-55,940 from CB1 receptor (unknown origin) after 1 hr by scintillation counting analysis ChEMBL. 23406429
Ki (binding) = 4.7 Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis ChEMBL. 23406429
Ki (binding) = 19950 nM Displacement of [3H]CP-55,940 from CB2 receptor (unknown origin) after 1 hr by scintillation counting analysis ChEMBL. 23406429

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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