Compound Detail
CHEMBL4755067
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CO[C@@]12CC[C@H](N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
Basic Information
| ChEMBL ID | CHEMBL4755067 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FPAJEPLZUWCXEI-AXSFQXJPSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
2.97
ALogP
6
HBA
4
HBD
107.0
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.29
Ki 3 meas. best 9.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.44 | 9.44 | 0.4 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 9.29 | 9.29 | 0.5 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.99 | 8.99 | 1.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.6 | 8.6 | 2.5 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.6 | 7.6 | 25.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.15 | 7.15 | 70.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.36 | nM | 9.44 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubat... | 30571123 |
| Mu-type opioid receptor | EC50 | = | 0.51 | nM | 9.29 | Agonist activity at human MOR expressed in CHO cell membranes incubated for 60 m... | 30571123 |
| Delta-type opioid receptor | Ki | = | 1.02 | nM | 8.99 | Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brai... | 30571123 |
| Delta-type opioid receptor | EC50 | = | 2.52 | nM | 8.6 | Agonist activity at human DOR expressed in CHO cell membranes incubated for 60 m... | 30571123 |
| Kappa-type opioid receptor | Ki | = | 25.1 | nM | 7.6 | Displacement of [3H]U69,593 from kappa opioid receptor in guinea-pig brain membr... | 30571123 |
| Kappa-type opioid receptor | EC50 | = | 70.1 | nM | 7.15 | 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