Compound Detail
CHEMBL409036
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O=C(C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL409036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHVZIWQDQZCJNA-GTJAIGCRSA-N |
3
Targets
4
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
546.6
MW (Da)
-1.33
ALogP
10
HBA
7
HBD
172.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.19
Kd 1 meas. best 9.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Kd | 9.33 | 9.33 | 0.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.19 | 9.19 | 0.6 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.35 | 8.35 | 4.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.0 | 7.0 | 99.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 0.37 | nM | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Kd | = | 0.4677 | nM | 9.33 | Activity at human mu opioid receptor by [35S]GTPgammaS binding assay | 18298057 |
| Mu-type opioid receptor | Ki | = | 0.64 | nM | 9.19 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells | 18298057 |
| Kappa-type opioid receptor | Ki | = | 4.5 | nM | 8.35 | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... | 18298057 |
| Delta-type opioid receptor | Ki | = | 99.0 | nM | 7.0 | 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 | Unchecked | 2 |
| 18298057 | 10.1021/jm701060e | Delta-type opioid receptor | 1 |
| 18298057 | 10.1021/jm701060e | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine