Compound Detail
CHEMBL4776879
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CO[C@@]12CC[C@H](NCCC(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
Basic Information
| ChEMBL ID | CHEMBL4776879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVIWVBIKSGCPNJ-ZFGDZNOMSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
388.5
MW (Da)
1.26
ALogP
6
HBA
3
HBD
91.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.45
Ki 3 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.45 | 8.45 | 3.5 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 7.22 | 7.22 | 60.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.02 | 7.02 | 96.4 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.74 | 6.74 | 182.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.73 | 6.73 | 186.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 1.3 | nM | 8.89 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubat... | 30571123 |
| Mu-type opioid receptor | EC50 | = | 3.52 | nM | 8.45 | Agonist activity at human MOR expressed in CHO cell membranes incubated for 60 m... | 30571123 |
| Delta-type opioid receptor | Ki | = | 60.0 | nM | 7.22 | Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brai... | 30571123 |
| Delta-type opioid receptor | EC50 | = | 96.4 | nM | 7.02 | Agonist activity at human DOR expressed in CHO cell membranes incubated for 60 m... | 30571123 |
| Kappa-type opioid receptor | Ki | = | 182.0 | nM | 6.74 | Displacement of [3H]U69,593 from kappa opioid receptor in guinea-pig brain membr... | 30571123 |
| Kappa-type opioid receptor | EC50 | = | 186.0 | nM | 6.73 | Agonist activity at human KOR expressed in CHO cell membranes incubated for 60 m... | 30571123 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30571123 | 10.1021/acs.jmedchem.8b01327 | Delta-type opioid receptor | 4 |
| 30571123 | 10.1021/acs.jmedchem.8b01327 | Mu-type opioid receptor | 3 |
| 30571123 | 10.1021/acs.jmedchem.8b01327 | Kappa-type opioid receptor | 3 |
| 30571123 | 10.1021/acs.jmedchem.8b01327 | Unchecked | 2 |
| 30571123 | 10.1021/acs.jmedchem.8b01327 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine