Compound Detail
CHEMBL216251
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COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL216251 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GVBJTHQLULFNPT-QOHCPDRESA-N |
5
Targets
6
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
505.1
MW (Da)
4.79
ALogP
5
HBA
1
HBD
50.8
PSA (Ų)
0.59
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.35 | 7.35 | 44.5 | 2 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.27 | 7.27 | 53.6 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.27 | 7.27 | 53.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | - | - | Homo sapiens |
| Ke | - | - | Homo sapiens |
| Ke | - | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.7 | nM | 9.15 | Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain homogenate | 17004724 |
| Mu-type opioid receptor | Ki | = | 0.7 | nM | 9.15 | Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in... | 19842669 |
| Delta-type opioid receptor | Ki | = | 44.5 | nM | 7.35 | Displacement of [3H]Cl-DPDPE from delta receptor in guinea pig brain homogenate | 17004724 |
| Delta-type opioid receptor | Ki | = | 44.5 | nM | 7.35 | Displacement of [3H]DPDPE from human recombinant delta opioid receptor expressed... | 19842669 |
| Kappa-type opioid receptor | Ki | = | 53.6 | nM | 7.27 | Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain homog... | 17004724 |
| Kappa-type opioid receptor | Ki | = | 53.6 | nM | 7.27 | Displacement of [3H]U69593 from human recombinant kappa opioid receptor expresse... | 19842669 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19842669 | 10.1021/jm901074a | Mu-type opioid receptor | 2 |
| 19842669 | 10.1021/jm901074a | Delta-type opioid receptor | 2 |
| 19842669 | 10.1021/jm901074a | Kappa-type opioid receptor | 2 |
| 17004724 | 10.1021/jm060595u | Mu-type opioid receptor | 1 |
| 17004724 | 10.1021/jm060595u | Kappa-type opioid receptor | 1 |
| 17004724 | 10.1021/jm060595u | Delta-type opioid receptor | 1 |
| 17004724 | 10.1021/jm060595u | Unchecked | 1 |
| 17004724 | 10.1021/jm060595u | Opioid receptor (mu and kappa) | 1 |
Data from ChEMBL 36 via Core Engine