Compound Detail
CHEMBL606876
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COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CCCO2)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL606876 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYPQIBMWBJBMFO-PNBMQISFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
4.25
ALogP
6
HBA
0
HBD
57.2
PSA (Ų)
0.50
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.42 | 8.42 | 3.8 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.21 | 8.21 | 6.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.21 | 7.21 | 61.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 3.8 | nM | 8.42 | In vitro binding affinity at opioid receptor mu 1 was determined in C6 rat gliom... | 12699394 |
| Delta-type opioid receptor | Ki | = | 6.2 | nM | 8.21 | In vitro binding affinity at opioid receptor delta 1 was determined in C6 rat gl... | 12699394 |
| Kappa-type opioid receptor | Ki | = | 61.4 | nM | 7.21 | In vitro binding affinity at opioid receptor kappa 1 was determined in human CHO... | 12699394 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12699394 | 10.1021/jm021118o | Unchecked | 3 |
| 12699394 | 10.1021/jm021118o | Opioid receptor | 2 |
| 12699394 | 10.1021/jm021118o | Mu-type opioid receptor | 1 |
| 12699394 | 10.1021/jm021118o | Delta-type opioid receptor | 1 |
| 12699394 | 10.1021/jm021118o | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine