Compound Detail
CHEMBL4860580
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COc1cccc(CNc2cccc([C@H]3C[C@@]45CC[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)c2)c1
Basic Information
| ChEMBL ID | CHEMBL4860580 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIYFTZDXFUCNNR-OWDVXBOWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
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 7.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.93 | 7.93 | 11.7 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.42 | 7.42 | 37.6 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 5.65 | 5.65 | 2253.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 11.7 | nM | 7.93 | Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... | 34387468 |
| Mu-type opioid receptor | Ki | = | 37.6 | nM | 7.42 | Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cell memb... | 34387468 |
| Delta-type opioid receptor | Ki | = | 2253.0 | nM | 5.65 | Displacement of [3H]DPDPE from rat delta opioid receptor expressed in CHO cell m... | 34387468 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34387468 | 10.1021/acs.jmedchem.1c01082 | Unchecked | 2 |
| 34387468 | 10.1021/acs.jmedchem.1c01082 | Mu-type opioid receptor | 1 |
| 34387468 | 10.1021/acs.jmedchem.1c01082 | Delta-type opioid receptor | 1 |
| 34387468 | 10.1021/acs.jmedchem.1c01082 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine