Compound Detail
CHEMBL6067731
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CO[C@@]12CC[C@@]3(CC1[C@](C)(O)CCc1cccs1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)C2O5
Basic Information
| ChEMBL ID | CHEMBL6067731 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTGSHWLSWVFVAH-KLJRBQEWSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
521.7
MW (Da)
5.06
ALogP
6
HBA
2
HBD
62.2
PSA (Ų)
0.53
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.55
Ki 1 meas. best 9.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | IC50 | 9.55 | 9.55 | 0.3 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.37 | 9.37 | 0.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 0.28 | nM | 9.55 | Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... | - |
| Mu-type opioid receptor | Ki | = | 0.43 | nM | 9.37 | Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... | - |
Data from ChEMBL 36 via Core Engine