Compound Detail
CHEMBL267027
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O=C(CCc1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
Basic Information
| ChEMBL ID | CHEMBL267027 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYSHZXGBFZDQRH-FQYQUSJJSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
507.0
MW (Da)
3.94
ALogP
5
HBA
2
HBD
78.9
PSA (Ų)
0.62
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.55
Ki 3 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | IC50 | 10.55 | 10.55 | 0.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 10.52 | 10.52 | 0.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 10.4 | 10.4 | 0.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 9.22 | 9.22 | 0.6 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.19 | 9.19 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 0.028 | nM | 10.55 | Activity at human recombinant mu opioid receptor expressed in CHO cells assessed... | 17004724 |
| Delta-type opioid receptor | IC50 | = | 0.03 | nM | 10.52 | Activity at human recombinant delta opioid receptor expressed in CHO cells asses... | 17004724 |
| Mu-type opioid receptor | Ki | = | 0.04 | nM | 10.4 | Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain homogenate | 17004724 |
| Delta-type opioid receptor | Ki | = | 0.6 | nM | 9.22 | Displacement of [3H]Cl-DPDPE from delta receptor in guinea pig brain homogenate | 17004724 |
| Kappa-type opioid receptor | Ki | = | 0.65 | nM | 9.19 | 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