Compound Detail
CHEMBL1672086
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CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NCC(=O)OC(C)(C)C)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL1672086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OGJKCDKDZJMBOT-MINMQMFNSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
534.7
MW (Da)
4.13
ALogP
7
HBA
2
HBD
80.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.9 | 8.9 | 1.3 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.85 | 8.85 | 1.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 1.01 | nM | 9.0 | Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membra... | 21235243 |
| Delta-type opioid receptor | Ki | = | 1.26 | nM | 8.9 | Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Sprague-D... | 21235243 |
| Mu-type opioid receptor | Ki | = | 1.4 | nM | 8.85 | Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain me... | 21235243 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21235243 | 10.1021/jm101211p | Rattus norvegicus | 5 |
| 21235243 | 10.1021/jm101211p | Unchecked | 3 |
| 21235243 | 10.1021/jm101211p | Mu-type opioid receptor | 1 |
| 21235243 | 10.1021/jm101211p | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine