Compound Detail
CHEMBL3249713
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C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](N)CC[C@@]3(O)[C@H]1C5.Cl
Basic Information
| ChEMBL ID | CHEMBL3249713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGENIOGFAULBEX-HQWKTSQVSA-N |
| Parent Compound | CHEMBL3304370 |
| Active Moiety | CHEMBL3304370 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
328.4
MW (Da)
1.06
ALogP
5
HBA
3
HBD
79.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Opioid receptors; mu/kappa/delta CHEMBL2095181 | IC50 | 6.96 | 6.905 | 110.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Opioid receptors; mu/kappa/delta | IC50 | = | 110.0 | nM | 6.96 | Displacement of [3H] naloxone from opioid receptor (unknown origin) in presence ... | 894682 |
| Opioid receptors; mu/kappa/delta | IC50 | = | 140.0 | nM | 6.85 | Displacement of [3H] naloxone from opioid receptor (unknown origin) | 894682 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 894682 | 10.1021/jm00218a023 | Opioid receptors; mu/kappa/delta | 3 |
| 894682 | 10.1021/jm00218a023 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine