Compound Detail
CHEMBL1927272
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NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL1927272 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | YBKVGOBLICBMNQ-PWTLFHGOSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
649.8
MW (Da)
-0.87
ALogP
8
HBA
7
HBD
226.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | IC50 | 7.05 | 7.05 | 89.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.95 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 89.5 | nM | 7.05 | Displacement of [3H]DAMGO from Wistar rat mu opioid receptor by liquid scintilla... | 22047797 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22047797 | 10.1016/j.bmc.2011.10.040 | Mus musculus | 4 |
| 22047797 | 10.1016/j.bmc.2011.10.040 | Mu-type opioid receptor | 1 |
| 22047797 | 10.1016/j.bmc.2011.10.040 | Delta-type opioid receptor | 1 |
| 22047797 | 10.1016/j.bmc.2011.10.040 | Unchecked | 1 |
| 22047797 | 10.1016/j.bmc.2011.10.040 | Brain | 1 |
Data from ChEMBL 36 via Core Engine