Compound Detail
CHEMBL4439415
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C=C(C(N)=O)C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N(C)C(=O)C(N)Cc1c(C)cc(O)cc1C)c1ccco1
Basic Information
| ChEMBL ID | CHEMBL4439415 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RATBBTRECYJTEP-CGYWWSOSSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
628.7
MW (Da)
2.43
ALogP
7
HBA
6
HBD
196.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas.
Ki 1 meas. best 10.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 10.96 | 10.96 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.0109 | nM | 10.96 | Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in ... | 31550662 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31550662 | 10.1016/j.ejmech.2019.111701 | Mus musculus | 2 |
| 31550662 | 10.1016/j.ejmech.2019.111701 | Mu-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine