Compound Detail
CHEMBL3350684
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CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C[C@@H](C)CF)[C@H]2O5.Cl
Basic Information
| ChEMBL ID | CHEMBL3350684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFFWWYNBVHSABT-XAFZSKTLSA-N |
| Parent Compound | CHEMBL3545973 |
| Active Moiety | CHEMBL3545973 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
445.6
MW (Da)
3.58
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.72 | 7.72 | 18.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 18.9 | nM | 7.72 | Binding affinity (Ki) was determined towards Opioid receptors by competition wit... | 2158564 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2158564 | 10.1021/jm00167a031 | No relevant target | 1 |
| 2158564 | 10.1021/jm00167a031 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine