Compound Detail
CHEMBL443311
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O=C1CC[C@@]2(NCCCc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL443311 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZHVLHUNBLJWDPM-ZLPBPMGLSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
493.1
MW (Da)
4.41
ALogP
5
HBA
2
HBD
61.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.9
Ki 3 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | IC50 | 10.9 | 10.9 | 0.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 10.7 | 10.7 | 0.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 9.89 | 9.89 | 0.1 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.72 | 8.72 | 1.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 0.0125 | nM | 10.9 | Activity at human recombinant mu opioid receptor expressed in CHO cells assessed... | 17004724 |
| Delta-type opioid receptor | IC50 | = | 0.02 | nM | 10.7 | Activity at human recombinant delta opioid receptor expressed in CHO cells asses... | 17004724 |
| Mu-type opioid receptor | Ki | = | 0.13 | nM | 9.89 | Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain homogenate | 17004724 |
| Delta-type opioid receptor | Ki | = | 1.1 | nM | 8.96 | Displacement of [3H]Cl-DPDPE from delta receptor in guinea pig brain homogenate | 17004724 |
| Kappa-type opioid receptor | Ki | = | 1.9 | nM | 8.72 | Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain homog... | 17004724 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17004724 | 10.1021/jm060595u | Mu-type opioid receptor | 3 |
| 17004724 | 10.1021/jm060595u | Kappa-type opioid receptor | 3 |
| 17004724 | 10.1021/jm060595u | Delta-type opioid receptor | 3 |
| 17004724 | 10.1021/jm060595u | Unchecked | 1 |
| 17004724 | 10.1021/jm060595u | Opioid receptor (mu and kappa) | 1 |
Data from ChEMBL 36 via Core Engine