Compound Detail
CHEMBL4857172
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COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NC(=O)c6ccc(C)c(C)c6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
Basic Information
| ChEMBL ID | CHEMBL4857172 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJRXIXBRJVMCAQ-HDULXAKOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
604.8
MW (Da)
6.96
ALogP
5
HBA
1
HBD
60.0
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.43 | 7.43 | 37.4 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.43 | 6.43 | 374.7 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 5.87 | 5.87 | 1366.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 37.4 | nM | 7.43 | Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... | 34387468 |
| Mu-type opioid receptor | Ki | = | 374.7 | nM | 6.43 | Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cell memb... | 34387468 |
| Delta-type opioid receptor | Ki | = | 1366.0 | nM | 5.87 | 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