Compound Detail
CHEMBL176537
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O=CN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5
Basic Information
| ChEMBL ID | CHEMBL176537 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OAJBJXKXMDIMEQ-NNMXSAHVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
3.33
ALogP
4
HBA
3
HBD
77.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.57 | 7.57 | 26.7 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 7.44 | 7.44 | 36.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.89 | nM | 9.05 | Binding affinity to Opioid receptor delta 1 using [3H]DPDPE as a radioligand in ... | 11294396 |
| Kappa-type opioid receptor | Ki | = | 26.7 | nM | 7.57 | Binding affinity to Opioid receptor kappa 1 by using [3H]U-69593 as a radioligan... | 11294396 |
| Mu-type opioid receptor | Ki | = | 36.2 | nM | 7.44 | Binding affinity to Opioid receptor mu 1 by using [3H]DAMGO as a radioligand fro... | 11294396 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11294396 | 10.1016/s0960-894x(01)00112-3 | Delta-type opioid receptor | 1 |
| 11294396 | 10.1016/s0960-894x(01)00112-3 | Mu-type opioid receptor | 1 |
| 11294396 | 10.1016/s0960-894x(01)00112-3 | Kappa-type opioid receptor | 1 |
| 11294396 | 10.1016/s0960-894x(01)00112-3 | Opioid receptors; mu & delta | 1 |
| 11294396 | 10.1016/s0960-894x(01)00112-3 | Opioid receptors; delta & kappa | 1 |
Data from ChEMBL 36 via Core Engine