Compound Detail
CHEMBL2112473
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CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC[C@H]1Cc2ccc(O)cc2CN1
Basic Information
| ChEMBL ID | CHEMBL2112473 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJPJZWBRUZUDAA-BZPPDAAYSA-N |
5
Targets
5
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
451.7
MW (Da)
4.03
ALogP
5
HBA
4
HBD
67.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.2 | 9.2 | 0.6 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.42 | 8.42 | 3.8 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.08 | 7.08 | 83.6 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.97 | 6.97 | 107.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 12.8 | nM | Cavia porcellus |
| Ke | 300.0 | nM | Cavia porcellus |
| Ke | 0.2 | nM | Cavia porcellus |
| Ke | 14.3 | nM | - |
| Ke | 427.0 | nM | - |
| Ke | 0.14 | nM | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.63 | nM | 9.2 | Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig brain | 12825951 |
| Kappa-type opioid receptor | Ki | = | 1.82 | nM | 8.74 | Binding affinity towards human cloned Opioid receptor kappa 1 using [3H]U-69593 | 12825951 |
| Mu-type opioid receptor | Ki | = | 3.8 | nM | 8.42 | Binding affinity towards human cloned Opioid receptor mu 1 using [3H]DAMGO | 12825951 |
| Delta-type opioid receptor | Ki | = | 83.6 | nM | 7.08 | Binding affinity towards human cloned Opioid receptor delta 1 using [3H]Cl-DPDPE | 12825951 |
| Mu-type opioid receptor | Ki | = | 107.0 | nM | 6.97 | Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain tissue | 12825951 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12825951 | 10.1021/jm030094y | Mu-type opioid receptor | 4 |
| 12825951 | 10.1021/jm030094y | Delta-type opioid receptor | 4 |
| 12825951 | 10.1021/jm030094y | Kappa-type opioid receptor | 4 |
| 12825951 | 10.1021/jm030094y | Opioid receptors; mu & kappa | 4 |
| 12825951 | 10.1021/jm030094y | Opioid receptors; delta & kappa | 4 |
Data from ChEMBL 36 via Core Engine