Compound Detail
CHEMBL411916
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CN(C)c1cccc(C(=O)NC2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
Basic Information
| ChEMBL ID | CHEMBL411916 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMQSHJZEEHRRBV-DNZFFYPPSA-N |
3
Targets
4
Activities
2
Assay Types
1
PK Parameters
10
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
2.82
ALogP
6
HBA
3
HBD
85.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.92
Kd 1 meas. best 9.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Kd | 9.78 | 9.78 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.07 | 8.07 | 8.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 0.14 | nM | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Kd | = | 0.166 | nM | 9.78 | Activity at human mu opioid receptor by [35S]GTPgammaS binding assay | 18298057 |
| Mu-type opioid receptor | Ki | = | 1.2 | nM | 8.92 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells | 18298057 |
| Kappa-type opioid receptor | Ki | = | 1.7 | nM | 8.77 | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... | 18298057 |
| Delta-type opioid receptor | Ki | = | 8.5 | nM | 8.07 | Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell... | 18298057 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18298057 | 10.1021/jm701060e | Mu-type opioid receptor | 3 |
| 18298057 | 10.1021/jm701060e | Delta-type opioid receptor | 2 |
| 18298057 | 10.1021/jm701060e | Kappa-type opioid receptor | 2 |
| 18298057 | 10.1021/jm701060e | Unchecked | 2 |
| 18298057 | 10.1021/jm701060e | Rattus norvegicus | 1 |
| 18298057 | 10.1021/jm701060e | Cytochrome P450 3A4 | 1 |
| 18298057 | 10.1021/jm701060e | Cytochrome P450 2B6 | 1 |
| 18298057 | 10.1021/jm701060e | Cytochrome P450 2C9 | 1 |
| 18298057 | 10.1021/jm701060e | Cytochrome P450 2C19 | 1 |
| 18298057 | 10.1021/jm701060e | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine