Compound Detail
CHEMBL5091971
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CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4c(-c5ccoc5)ccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL5091971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRCUQWHXCGQOHW-GYBCYKPISA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
4.05
ALogP
8
HBA
1
HBD
93.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | EC50 | 5.81 | 5.81 | 1548.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | EC50 | = | 1560.0 | nM | 5.81 | Agonist activity at human MOR expressed in HEK293T cells assessed as inhibition ... | 34505767 |
| Mu-type opioid receptor | EC50 | = | 1548.82 | nM | 5.81 | Agonist activity at human MOR expressed in HEK293T cells assessed as inhibition ... | 34505767 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34505767 | 10.1021/acs.jmedchem.1c01273 | Mu-type opioid receptor | 5 |
Data from ChEMBL 36 via Core Engine