Compound Detail
CHEMBL2021332
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CO[C@]12C=C[C@@]3(CC1[C@@H](C)N=C=S)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL2021332 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUKDLWAAMCMZEI-ACQAJGDTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
450.6
MW (Da)
3.88
ALogP
6
HBA
1
HBD
54.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL3041 | IC50 | 9.12 | 9.12 | 0.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 0.76 | nM | 9.12 | Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine... | 2165166 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2165166 | 10.1021/jm00170a038 | Mu-type opioid receptor | 4 |
Data from ChEMBL 36 via Core Engine