Compound Detail
CHEMBL4745745
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CO[C@@]12CC[C@@H](N[C@@H](Cc3ccc(O)cc3)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
Basic Information
| ChEMBL ID | CHEMBL4745745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEGUIZOWBNACNM-LLNQJMKISA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
2.19
ALogP
7
HBA
4
HBD
111.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.21
Ki 3 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.49 | 8.49 | 3.2 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.41 | 8.41 | 3.9 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.21 | 8.21 | 6.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.61 | 7.61 | 24.7 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.73 | 6.73 | 186.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.11 | 6.11 | 774.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 3.2 | nM | 8.49 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubat... | 30571123 |
| Delta-type opioid receptor | Ki | = | 3.89 | nM | 8.41 | Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brai... | 30571123 |
| Delta-type opioid receptor | EC50 | = | 6.23 | nM | 8.21 | Agonist activity at human DOR expressed in CHO cell membranes incubated for 60 m... | 30571123 |
| Mu-type opioid receptor | EC50 | = | 24.7 | nM | 7.61 | Agonist activity at human MOR expressed in CHO cell membranes incubated for 60 m... | 30571123 |
| Kappa-type opioid receptor | Ki | = | 186.0 | nM | 6.73 | Displacement of [3H]U69,593 from kappa opioid receptor in guinea-pig brain membr... | 30571123 |
| Kappa-type opioid receptor | EC50 | = | 774.0 | nM | 6.11 | 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 |
Data from ChEMBL 36 via Core Engine