Compound Detail
CHEMBL451830
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NC(=O)[C@H]1O[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL451830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFDWKXIOPPPYQH-GSWTZQOUSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
785.9
MW (Da)
-1.40
ALogP
11
HBA
10
HBD
282.7
PSA (Ų)
0.07
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 6.82 | 6.82 | 151.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.07167 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 151.0 | nM | 6.82 | Displacement of [3H]DAMGO from mu opioid receptor in human SHSY5Y cells | 18468445 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18468445 | 10.1016/j.bmc.2008.04.020 | Mu-type opioid receptor | 2 |
| 18468445 | 10.1016/j.bmc.2008.04.020 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine