Compound Detail
CHEMBL289426
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C=C(Cl)C(=O)N[C@@H]1CCC2C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL289426 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDQTWCPWUCXLPN-CUUMVBPWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
414.9
MW (Da)
3.08
ALogP
4
HBA
2
HBD
61.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL3041 | IC50 | 9.68 | 9.68 | 0.2 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 9.28 | 9.28 | 0.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 8.81 | 8.81 | 1.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 0.21 | nM | 9.68 | Compound was tested for Inhibition of [3H]DAMGO (0.25 nM) binding to mu receptor... | - |
| Delta-type opioid receptor | IC50 | = | 0.53 | nM | 9.28 | Compound was tested for Inhibition of 9 (1 nM) binding to Opioid receptor delta ... | - |
| Kappa-type opioid receptor | IC50 | = | 1.53 | nM | 8.81 | Compound was tested for Inhibition of [3H]-DPDPE (0.2 nM) binding to Opioid rece... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(96)00274-0 | Mu-type opioid receptor | 1 |
| - | 10.1016/S0960-894X(96)00274-0 | Delta-type opioid receptor | 1 |
| - | 10.1016/S0960-894X(96)00274-0 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine