Compound Detail
CHEMBL485554
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CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N(C)C(=O)/C=C/c2ccoc2)CC[C@@]3(O)[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL485554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPDFJRNKNGMZKI-SCKIEVSZSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
2.31
ALogP
6
HBA
2
HBD
86.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL4329 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 8.1 | nM | Mus musculus |
| Ke | 33.0 | nM | Mus musculus |
| Ke | 6.3 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | IC50 | = | 55.0 | nM | 7.26 | Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as ... | 18829333 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18829333 | 10.1016/j.bmc.2008.09.011 | Kappa-type opioid receptor | 2 |
| 18829333 | 10.1016/j.bmc.2008.09.011 | Mu-type opioid receptor | 1 |
| 18829333 | 10.1016/j.bmc.2008.09.011 | Delta-type opioid receptor | 1 |
| 18829333 | 10.1016/j.bmc.2008.09.011 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine