Compound Detail
CHEMBL4792012
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CO[C@@]12CC[C@@H](N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)C(C)C)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
Basic Information
| ChEMBL ID | CHEMBL4792012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLMICPWFXLJOEI-HKENPCLDSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
579.7
MW (Da)
2.33
ALogP
8
HBA
5
HBD
140.6
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.8
Ki 3 meas. best 9.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | EC50 | 9.8 | 9.8 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 9.36 | 9.36 | 0.4 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.86 | 8.86 | 1.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.81 | 8.81 | 1.6 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.41 | 6.41 | 390.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 5.72 | 5.72 | 1884.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | EC50 | = | 0.16 | nM | 9.8 | Agonist activity at human MOR expressed in CHO cell membranes incubated for 60 m... | 30571123 |
| Mu-type opioid receptor | Ki | = | 0.44 | nM | 9.36 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubat... | 30571123 |
| Delta-type opioid receptor | Ki | = | 1.38 | nM | 8.86 | Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brai... | 30571123 |
| Delta-type opioid receptor | EC50 | = | 1.56 | nM | 8.81 | Agonist activity at human DOR expressed in CHO cell membranes incubated for 60 m... | 30571123 |
| Kappa-type opioid receptor | Ki | = | 390.0 | nM | 6.41 | Displacement of [3H]U69,593 from kappa opioid receptor in guinea-pig brain membr... | 30571123 |
| Kappa-type opioid receptor | EC50 | = | 1884.0 | nM | 5.72 | 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