Compound Detail
CHEMBL455502
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL455502 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | VGMSMMKQRJOPQL-MCEBTLFFSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
683.8
MW (Da)
1.33
ALogP
7
HBA
8
HBD
221.5
PSA (Ų)
0.08
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.9
Ki 1 meas. best 6.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 6.95 | 6.95 | 112.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 6.9 | 6.89 | 126.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 112.5 | nM | 6.95 | Displacement of [3H]DAMGO from mu opioid receptor in human SH-SY5Y cells | 18329886 |
| Mu-type opioid receptor | IC50 | = | 126.2 | nM | 6.9 | Agonist activity at mu opioid receptor assessed as inhibition of forskolin-induc... | 18329886 |
| Mu-type opioid receptor | IC50 | = | 132.4 | nM | 6.88 | Agonist activity at mu opioid receptor assessed as inhibition of forskolin-induc... | 18329886 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18329886 | 10.1016/j.bmc.2008.02.074 | Mu-type opioid receptor | 5 |
Data from ChEMBL 36 via Core Engine