Compound Detail
CHEMBL449561
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CN(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL449561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLYCPEOLAKVVFI-DHGWECEMSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
531.6
MW (Da)
3.40
ALogP
7
HBA
2
HBD
116.4
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL4329 | IC50 | 9.64 | 9.64 | 0.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 185.0 | nM | Mus musculus |
| Ke | 89.0 | nM | Mus musculus |
| Ke | 1.4 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | IC50 | = | 0.23 | nM | 9.64 | 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 | Mus musculus | 4 |
| 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 |
Data from ChEMBL 36 via Core Engine