Compound Detail
CHEMBL519367
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CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL519367 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGZZHZMWIXFATA-QHDQMWQDSA-N |
4
Targets
4
Activities
2
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
3.09
ALogP
6
HBA
2
HBD
86.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.25
IC50 1 meas. best 10.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL4329 | IC50 | 10.31 | 10.31 | 0.0 | 1 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 9.25 | 9.25 | 0.6 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 9.0 | 9.0 | 1.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 31.9 | nM | Mus musculus |
| Ke | 245.0 | nM | Mus musculus |
| Ke | 0.91 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | IC50 | = | 0.049 | nM | 10.31 | Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as ... | 18829333 |
| Mu-type opioid receptor | Ki | = | 0.56 | nM | 9.25 | Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain membranes... | 23103094 |
| Kappa-type opioid receptor | Ki | = | 0.71 | nM | 9.15 | Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum... | 23103094 |
| Delta-type opioid receptor | Ki | = | 1.01 | nM | 9.0 | Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain membra... | 23103094 |
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 |
| 23103094 | 10.1016/j.bmcl.2012.09.101 | Unchecked | 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 |
| 23103094 | 10.1016/j.bmcl.2012.09.101 | Kappa-type opioid receptor | 1 |
| 23103094 | 10.1016/j.bmcl.2012.09.101 | Delta-type opioid receptor | 1 |
| 23103094 | 10.1016/j.bmcl.2012.09.101 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine