Compound Detail
CHEMBL606601
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL606601 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | XLVQVCOZHAPLOB-NQERJWCQSA-N |
5
Targets
6
Activities
3
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
438.5
MW (Da)
0.82
ALogP
5
HBA
4
HBD
138.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.62
IC50 1 meas. best 5.32
Kd 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.62 | 8.475 | 0.2 | 2 |
| Delta-type opioid receptor CHEMBL269 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Kd | 8.0 | 8.0 | 10.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.32 | 7.32 | 47.5 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 5.32 | 5.32 | 4740.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 25.1 | nM | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.24 | nM | 9.62 | Binding affinity for rat Opioid receptor delta 1 | 15267245 |
| Delta-type opioid receptor | Ki | = | 0.301 | nM | 9.52 | Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 of rat brain P2 synap... | 12459023 |
| Delta-type opioid receptor | Kd | = | 10.0 | nM | 8.0 | Antagonist activity against deltorphin in mouse vas deferens assay | 15267245 |
| Unchecked | Ki | = | 47.1 | nM | 7.33 | Binding affinity for rat Opioid receptor mu 1 | 15267245 |
| Mu-type opioid receptor | Ki | = | 47.5 | nM | 7.32 | Inhibition of [3H]DAGO binding to Opioid receptor mu 1 of rat brain P2 synaptoso... | 12459023 |
| Mu-type opioid receptor | IC50 | = | 4740.0 | nM | 5.32 | Inhibition of Opioid receptor mu 1 in guinea pig ileum assay | 15267245 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15267245 | 10.1021/jm040033f | Unchecked | 3 |
| 12459023 | 10.1021/jm020336e | Delta-type opioid receptor | 2 |
| 12459023 | 10.1021/jm020336e | Mu-type opioid receptor | 2 |
| 12459023 | 10.1021/jm020336e | Unchecked | 1 |
| 15267245 | 10.1021/jm040033f | Delta-type opioid receptor | 1 |
| 15267245 | 10.1021/jm040033f | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine