Compound Detail
CHEMBL254927
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL254927 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | LCSGBFCHAFMKLD-QAXCHELISA-N |
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
623.8
MW (Da)
2.43
ALogP
6
HBA
5
HBD
167.8
PSA (Ų)
0.15
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 11.0
Kd 1 meas. best 9.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | IC50 | 11.0 | 11.0 | 0.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Kd | 9.19 | 9.19 | 0.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 2.34 | nM | Cavia porcellus |
| Ke | 305.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 0.01 | nM | 11.0 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes | 18207400 |
| Mu-type opioid receptor | Kd | = | 0.6457 | nM | 9.19 | Antagonist activity at mu opioid receptor expressed in CHO cells assessed as rel... | 18207400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18207400 | 10.1016/j.bmcl.2008.01.009 | Mus musculus | 6 |
| 18207400 | 10.1016/j.bmcl.2008.01.009 | Mu-type opioid receptor | 3 |
| 18207400 | 10.1016/j.bmcl.2008.01.009 | Delta-type opioid receptor | 3 |
| 18207400 | 10.1016/j.bmcl.2008.01.009 | Unchecked | 1 |
| 18800771 | 10.1021/jm8004702 | Mu-type opioid receptor | 1 |
| 18800771 | 10.1021/jm8004702 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine