Detailed information for compound 71193
Basic information
Technical information
- Name: Unnamed compound
- MW: 310.476 | Formula: C21H30N2
-
H donors: 1
H acceptors: 0
LogP: 4.87
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: Nc1ccc2c(c1)[C@]13CCCC[C@H]3[C@@H](C2)N(CC1)CC1CCC1
- InChi: 1S/C21H30N2/c22-17-8-7-16-12-20-18-6-1-2-9-21(18,19(16)13-17)10-11-23(20)14-15-4-3-5-15/h7-8,13,15,18,20H,1-6,9-12,14,22H2/t18-,20+,21+/m0/s1
- InChiKey: HXKMQQLYEGWJQB-CEWLAPEOSA-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 | opioid receptor, delta 1 | Starlite/ChEMBL | References |
| Cavia porcellus | Kappa opioid receptor | Starlite/ChEMBL | References |
| Homo sapiens | opioid receptor, kappa 1 | Starlite/ChEMBL | References |
| Homo sapiens | opioid receptor, mu 1 | Starlite/ChEMBL | References |
| Cavia porcellus | Mu opioid receptor | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Echinococcus granulosus | tm gpcr rhodopsin | Get druggable targets OG5_139759 | All targets in OG5_139759 |
| Echinococcus multilocularis | tm gpcr rhodopsin gpcr rhodopsin superfamily | Get druggable targets OG5_139759 | All targets in OG5_139759 |
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | Tolloid protein 1 | 0.0041 | 0.0312 | 0.0312 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.0312 | 0.0799 |
| Onchocerca volvulus | Arrow homolog | 0.0041 | 0.0312 | 1 |
| Schistosoma mansoni | subfamily M12A unassigned peptidase (M12 family) | 0.0041 | 0.0312 | 0.1452 |
| Leishmania major | proliferative cell nuclear antigen (PCNA), putative | 0.0031 | 0.0152 | 0.5 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0263 | 0.3908 | 0.96 |
| Brugia malayi | proliferating cell nuclear antigen (PCNA) | 0.0031 | 0.0152 | 0.0374 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.0312 | 0.0799 |
| Echinococcus granulosus | proliferating cell nuclear antigen | 0.0031 | 0.0152 | 0.0152 |
| Echinococcus granulosus | laminin | 0.0041 | 0.0312 | 0.0312 |
| Echinococcus multilocularis | Mitotic checkpoint protein PRCC, C terminal | 0.0133 | 0.1804 | 0.1804 |
| Schistosoma mansoni | egf-like domain protein | 0.0041 | 0.0312 | 0.1452 |
| Trichomonas vaginalis | proliferating cell nuclear antigen, putative | 0.0031 | 0.0152 | 0.5 |
| Echinococcus granulosus | nmda type glutamate receptor | 0.0026 | 0.0074 | 0.0074 |
| Loa Loa (eye worm) | bone morphogenetic protein 1b | 0.0041 | 0.0312 | 0.0799 |
| Brugia malayi | Calcium binding EGF domain containing protein | 0.0041 | 0.0312 | 0.0767 |
| Echinococcus granulosus | Mitotic checkpoint protein PRCC C terminal | 0.0133 | 0.1804 | 0.1804 |
| Plasmodium falciparum | proliferating cell nuclear antigen 1 | 0.0031 | 0.0152 | 0.5 |
| Echinococcus multilocularis | proliferating cell nuclear antigen | 0.0031 | 0.0152 | 0.0152 |
| Schistosoma mansoni | proliferating cell nuclear antigen | 0.0031 | 0.0152 | 0.0708 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.0312 | 0.0799 |
| Trypanosoma cruzi | proliferative cell nuclear antigen (PCNA), putative | 0.0031 | 0.0152 | 0.5 |
| Echinococcus multilocularis | expressed protein | 0.0365 | 0.5566 | 0.5566 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0154 | 0.2149 | 1 |
| Echinococcus multilocularis | Glutamate receptor, ionotropic kainate 3 | 0.0026 | 0.0074 | 0.0074 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.0312 | 0.0799 |
| Trypanosoma cruzi | proliferative cell nuclear antigen (PCNA), putative | 0.0031 | 0.0152 | 0.5 |
| Echinococcus multilocularis | tm gpcr rhodopsin gpcr rhodopsin superfamily | 0.0639 | 1 | 1 |
| Plasmodium vivax | proliferating cell nuclear antigen, putative | 0.0031 | 0.0152 | 0.5 |
| Toxoplasma gondii | calcium binding egf domain-containing protein | 0.0041 | 0.0312 | 1 |
| Toxoplasma gondii | calcium binding egf domain-containing protein | 0.0041 | 0.0312 | 1 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0154 | 0.2149 | 0.2149 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.0312 | 0.0799 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0263 | 0.3908 | 0.96 |
| Echinococcus multilocularis | laminin | 0.0041 | 0.0312 | 0.0312 |
| Entamoeba histolytica | proliferating cell nuclear antigen, putative | 0.0031 | 0.0152 | 0.5 |
| Echinococcus multilocularis | fibrillin 1 | 0.0041 | 0.0312 | 0.0312 |
| Brugia malayi | Low-density lipoprotein receptor repeat class B containing protein | 0.0041 | 0.0312 | 0.0767 |
| Trypanosoma brucei | proliferative cell nuclear antigen (PCNA), putative | 0.0031 | 0.0152 | 0.5 |
| Echinococcus multilocularis | nmda type glutamate receptor | 0.0026 | 0.0074 | 0.0074 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0154 | 0.2149 | 1 |
| Schistosoma mansoni | proliferating cell nuclear antigen | 0.0031 | 0.0152 | 0.0708 |
| Loa Loa (eye worm) | nuclear hormone receptor-like 1 | 0.0263 | 0.3908 | 1 |
| Giardia lamblia | PcnA | 0.0031 | 0.0152 | 0.5 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0273 | 0.407 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0133 | 0.1804 | 0.8394 |
| Echinococcus granulosus | expressed protein | 0.0365 | 0.5566 | 0.5566 |
| Loa Loa (eye worm) | proliferating cell nuclear antigen | 0.0031 | 0.0152 | 0.039 |
| Loa Loa (eye worm) | multiple epidermal growth factor-like domains 6 | 0.0041 | 0.0312 | 0.0799 |
| Brugia malayi | Fibulin-1 precursor | 0.0041 | 0.0312 | 0.0767 |
| Trichomonas vaginalis | proliferating cell nuclear antigen, putative | 0.0031 | 0.0152 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0262 | 0.3888 | 0.995 |
| Echinococcus granulosus | Tolloid protein 1 | 0.0041 | 0.0312 | 0.0312 |
| Loa Loa (eye worm) | low-density lipoprotein receptor repeat class B containing protein | 0.0041 | 0.0312 | 0.0799 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 1.8 nM | Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes. | ChEMBL. | 14695830 |
| Ki (binding) | = 1.8 nM | Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO membrane | ChEMBL. | 17433695 |
| Ki (binding) | = 1.8 nM | Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes. | ChEMBL. | 14695830 |
| Ki (binding) | = 1.8 nM | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells | ChEMBL. | 16392810 |
| Ki (binding) | = 1.8 nM | Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO membrane | ChEMBL. | 17433695 |
| Ki (binding) | = 1.8 nM | Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting | ChEMBL. | 22439881 |
| Ki (binding) | = 3.7 nM | Binding affinity against opioid receptor mu 1 using [3H]-DAMGO as radioligand in guinea pig brain membranes. | ChEMBL. | 14695830 |
| Ki (binding) | = 3.7 nM | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO membrane | ChEMBL. | 17433695 |
| Ki (binding) | = 3.7 nM | Binding affinity against opioid receptor mu 1 using [3H]-DAMGO as radioligand in guinea pig brain membranes. | ChEMBL. | 14695830 |
| Ki (binding) | = 3.7 nM | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells | ChEMBL. | 16392810 |
| Ki (binding) | = 3.7 nM | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO membrane | ChEMBL. | 17433695 |
| Ki (binding) | = 3.7 nM | Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting | ChEMBL. | 22439881 |
| Ki (binding) | = 180 nM | Binding affinity against opioid receptor delta 1 using [3H]-naltrindole as radioligand in guinea pig brain membranes. | ChEMBL. | 14695830 |
| Ki (binding) | = 180 nM | Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO membrane | ChEMBL. | 17433695 |
| Ki (binding) | = 180 nM | Binding affinity against opioid receptor delta 1 using [3H]-naltrindole as radioligand in guinea pig brain membranes. | ChEMBL. | 14695830 |
| Ki (binding) | = 180 nM | Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells | ChEMBL. | 16392810 |
| Ki (binding) | = 180 nM | Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO membrane | ChEMBL. | 17433695 |
| Ki (binding) | = 180 nM | Displacement of [3H]-naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting | ChEMBL. | 22439881 |
| Selectivity (binding) | = 49 | Selectivity ratio expressed as Ki of delta opioid receptor to that of mu opioid receptor. | ChEMBL. | 14695830 |
| Selectivity (binding) | = 100 | Selectivity ratio expressed as Ki of delta opioid receptor to that of kappa opioid receptor. | ChEMBL. | 14695830 |
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.
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
- ChEMBL: CHEMBL49143
- PubChem: 15974480
Bibliographic References
4 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.