Compound Detail
CHEMBL305146
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Oc1ccc2c3c1O[C@H]1c4[nH]cc(-c5ccccc5)c4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
Basic Information
| ChEMBL ID | CHEMBL305146 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HELJBCMRZADMRA-AMLGIXIYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
4.09
ALogP
4
HBA
3
HBD
68.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | Ki | 7.35 | 7.35 | 45.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 2.7 | nM | 8.57 | Binding affinity against Opioid receptor delta 1 receptor binding in ICR mouse b... | 9207938 |
| Mu-type opioid receptor | Ki | = | 21.0 | nM | 7.68 | Binding affinity against Opioid receptor mu 1 binding in ICR mouse brain membran... | 9207938 |
| Kappa-type opioid receptor | Ki | = | 45.0 | nM | 7.35 | Binding affinity against Opioid receptor kappa 1 binding in ICR mouse brain memb... | 9207938 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9207938 | 10.1021/jm970189y | Delta-type opioid receptor | 4 |
| 9207938 | 10.1021/jm970189y | Mu-type opioid receptor | 3 |
| 9207938 | 10.1021/jm970189y | Kappa-type opioid receptor | 3 |
Data from ChEMBL 36 via Core Engine