Compound Detail
CHEMBL474755
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COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(OC(=O)/C=C/c5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL474755 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGDLNMCFJZEUHA-ATTGEPADSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
4.09
ALogP
6
HBA
0
HBD
65.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.58
Ki 3 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.37 | 8.37 | 4.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.58 | 7.58 | 26.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.46 | 7.46 | 34.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 6.37 | 6.37 | 430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 2.5 | nM | 8.6 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells | 19253983 |
| Kappa-type opioid receptor | Ki | = | 4.3 | nM | 8.37 | Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... | 19253983 |
| Kappa-type opioid receptor | EC50 | = | 26.0 | nM | 7.58 | Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... | 19253983 |
| Mu-type opioid receptor | EC50 | = | 34.4 | nM | 7.46 | Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... | 19253983 |
| Delta-type opioid receptor | Ki | = | 180.0 | nM | 6.75 | Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell... | 19253983 |
| Delta-type opioid receptor | EC50 | = | 430.0 | nM | 6.37 | Agonist activity at human delta opioid receptor expressed in CHO cells assessed ... | 19253983 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19253983 | 10.1021/jm8012272 | Mu-type opioid receptor | 3 |
| 19253983 | 10.1021/jm8012272 | Delta-type opioid receptor | 3 |
| 19253983 | 10.1021/jm8012272 | Kappa-type opioid receptor | 3 |
Data from ChEMBL 36 via Core Engine