Compound Detail
CHEMBL3249805
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O.Cl
Basic Information
| ChEMBL ID | CHEMBL3249805 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | YQKYWPYTBAUBGF-RGRVRPFLSA-N |
| Parent Compound | CHEMBL8234 |
| Active Moiety | CHEMBL8234 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
555.6
MW (Da)
-0.16
ALogP
7
HBA
7
HBD
199.9
PSA (Ų)
0.16
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Opioid receptor CHEMBL2094129 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Opioid receptor | IC50 | = | 1000.0 | nM | 6.0 | Displacement of [3H]naloxone from Sprague-Dawley rat cerebellum opioid receptor ... | 209186 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 209186 | 10.1021/jm00205a003 | Opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine