Compound Detail
CHEMBL1672473
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O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1cccc(O)c1
Basic Information
| ChEMBL ID | CHEMBL1672473 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUGIPTHAYUEMRB-KCPYNUOSSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
460.6
MW (Da)
3.50
ALogP
5
HBA
3
HBD
82.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 10.12 | 10.12 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 9.92 | 9.92 | 0.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 9.16 | 9.16 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.0754 | nM | 10.12 | Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum | 21256034 |
| Mu-type opioid receptor | Ki | = | 0.121 | nM | 9.92 | Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain | 21256034 |
| Unchecked | Ki | = | 0.688 | nM | 9.16 | Displacement of [3H]NTI from delta opioid receptor in guinea pig forebrain | 21256034 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21256034 | 10.1016/j.bmc.2010.12.035 | Unchecked | 3 |
| 21256034 | 10.1016/j.bmc.2010.12.035 | Kappa-type opioid receptor | 1 |
| 21256034 | 10.1016/j.bmc.2010.12.035 | Mu-type opioid receptor | 1 |
| 21256034 | 10.1016/j.bmc.2010.12.035 | Opioid receptor (mu and kappa) | 1 |
Data from ChEMBL 36 via Core Engine