Compound Detail
CHEMBL4873458
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COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccc(Cl)nc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
Basic Information
| ChEMBL ID | CHEMBL4873458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQTJETJADJZKQY-KITGGQQXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
598.2
MW (Da)
6.75
ALogP
6
HBA
1
HBD
55.9
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.62 | 6.62 | 237.3 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.57 | 6.57 | 268.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 8.0 | nM | 8.1 | Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... | 34387468 |
| Mu-type opioid receptor | Ki | = | 237.3 | nM | 6.62 | Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cell memb... | 34387468 |
| Delta-type opioid receptor | Ki | = | 268.5 | nM | 6.57 | 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