Compound Detail
CHEMBL555206
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL555206 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | SZIMPGYQGJRODH-BBACVFHCSA-N |
4
Targets
6
Activities
3
Assay Types
3
PK Parameters
11
Publications
0
Known Names
Molecular Properties
662.8
MW (Da)
3.37
ALogP
6
HBA
5
HBD
162.1
PSA (Ų)
0.16
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.61
IC50 1 meas. best 6.11
Kd 1 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | Kd | 9.7 | 9.7 | 0.2 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 9.61 | 9.61 | 0.2 | 2 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.85 | 6.85 | 141.0 | 2 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.11 | 6.11 | 769.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 0.196 | nM | Mus musculus |
| Ke | 0.2 | nM | Homo sapiens |
| Ke | 0.196 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Kd | = | 0.1995 | nM | 9.7 | Antagonist activity against delta opioid receptor in mouse vas deferens assessed... | 19642675 |
| Delta-type opioid receptor | Ki | = | 0.248 | nM | 9.61 | Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane | 19827750 |
| Delta-type opioid receptor | Ki | = | 0.248 | nM | 9.61 | Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes | 23932788 |
| Mu-type opioid receptor | Ki | = | 141.0 | nM | 6.85 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane | 19827750 |
| Mu-type opioid receptor | Ki | = | 141.0 | nM | 6.85 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes | 23932788 |
| Mu-type opioid receptor | IC50 | = | 769.0 | nM | 6.11 | Agonist activity at mu opioid receptor in guinea pig ileum assessed as effect on... | 19827750 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19827750 | 10.1021/jm9004913 | Delta-type opioid receptor | 2 |
| 19827750 | 10.1021/jm9004913 | Mu-type opioid receptor | 2 |
| 19827750 | 10.1021/jm9004913 | Unchecked | 2 |
| 23932788 | 10.1016/j.bmcl.2013.07.036 | Delta-type opioid receptor | 2 |
| 23932788 | 10.1016/j.bmcl.2013.07.036 | Unchecked | 2 |
| 19642675 | 10.1021/jm900686q | Delta-type opioid receptor | 1 |
| 19827750 | 10.1021/jm9004913 | Kappa-type opioid receptor | 1 |
| 24648867 | 10.1021/ml400115n | Delta-type opioid receptor | 1 |
| 23932788 | 10.1016/j.bmcl.2013.07.036 | mu/kappa opioid receptor | 1 |
| 23932788 | 10.1016/j.bmcl.2013.07.036 | Kappa-type opioid receptor | 1 |
| 23932788 | 10.1016/j.bmcl.2013.07.036 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine