Compound Detail
CHEMBL2310915
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COC12C=C[C@@]3(C[C@@H]1N=S)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.O=C(O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2310915 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WEPKQMDUXAANHH-IJLLIIMBSA-N |
| Parent Compound | CHEMBL2365535 |
| Active Moiety | CHEMBL2365535 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
410.5
MW (Da)
2.88
ALogP
6
HBA
1
HBD
54.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Opioid receptor CHEMBL2094129 | EC50 | 8.15 | 8.15 | 7.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Opioid receptor | EC50 | = | 7.0 | nM | 8.15 | Displacement of [3H]dalamid ([D-Ala2,Met5] enkephalinamide) from opioid receptor... | 3023609 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3023609 | 10.1021/jm00161a002 | Mus musculus | 3 |
| 3023609 | 10.1021/jm00161a002 | Opioid receptor | 1 |
| 3023609 | 10.1021/jm00161a002 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine