Compound Detail
CHEMBL4848808
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COc1ccc(CNc2cccc([C@H]3C[C@@]45CC[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL4848808 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSYLBNPTBTYVDS-OWDVXBOWSA-N |
3
Targets
5
Activities
2
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
592.8
MW (Da)
6.71
ALogP
6
HBA
1
HBD
52.2
PSA (Ų)
0.30
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.15
EC50 2 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.37 | 8.37 | 4.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.15 | 8.15 | 7.1 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.36 | 6.36 | 439.9 | 1 |
| Delta-type opioid receptor CHEMBL269 | EC50 | 6.09 | 6.09 | 809.8 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 5.73 | 5.73 | 1875.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 49.22 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 18.75 | % | Rattus norvegicus |
| T1/2 | 1.25 | hr | Rattus norvegicus |
| T1/2 | 9.89 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 4.3 | nM | 8.37 | Agonist activity at human kappa opioid receptor expressed in CHO cell membrane i... | 34387468 |
| Kappa-type opioid receptor | Ki | = | 7.1 | nM | 8.15 | Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... | 34387468 |
| Delta-type opioid receptor | Ki | = | 439.9 | nM | 6.36 | Displacement of [3H]DPDPE from rat delta opioid receptor expressed in CHO cell m... | 34387468 |
| Delta-type opioid receptor | EC50 | = | 809.8 | nM | 6.09 | Agonist activity at rat delta opioid receptor expressed in CHO cell membrane inc... | 34387468 |
| Mu-type opioid receptor | Ki | = | 1875.5 | nM | 5.73 | Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cell memb... | 34387468 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34387468 | 10.1021/acs.jmedchem.1c01082 | Unchecked | 6 |
| 34387468 | 10.1021/acs.jmedchem.1c01082 | ADMET | 5 |
| 34387468 | 10.1021/acs.jmedchem.1c01082 | Delta-type opioid receptor | 3 |
| 34387468 | 10.1021/acs.jmedchem.1c01082 | Kappa-type opioid receptor | 3 |
| 34387468 | 10.1021/acs.jmedchem.1c01082 | Mus musculus | 3 |
| 34387468 | 10.1021/acs.jmedchem.1c01082 | Mu-type opioid receptor | 2 |
| 38647397 | 10.1021/acs.jmedchem.3c02439 | Mus musculus | 2 |
Data from ChEMBL 36 via Core Engine