Compound Detail
CHEMBL1672091
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CC(C)(C)OC(=O)CN[C@@H]1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL1672091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITGCFKQZXLLSPY-YVIDWFBLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
574.8
MW (Da)
4.91
ALogP
7
HBA
2
HBD
80.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.75 | 8.75 | 1.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.4 | nM | 9.4 | Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membra... | 21235243 |
| Mu-type opioid receptor | Ki | = | 1.01 | nM | 9.0 | Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain me... | 21235243 |
| Delta-type opioid receptor | Ki | = | 1.77 | nM | 8.75 | Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Sprague-D... | 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