Compound Detail
CHEMBL412922
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C=CCN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL412922 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | PBEKHMJUJBBTHM-YRCZKMHPSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
639.8
MW (Da)
2.63
ALogP
6
HBA
5
HBD
153.9
PSA (Ų)
0.16
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.59
Ki 2 meas. best 9.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.35 | 9.35 | 0.5 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Kd | 8.59 | 8.59 | 2.6 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Kd | 6.32 | 6.32 | 478.6 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.25 | 6.25 | 560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.45 | nM | 9.35 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain P2 synaptosome | 17142049 |
| Mu-type opioid receptor | Kd | = | 2.57 | nM | 8.59 | Antagonist activity at mu opioid receptor in Hartley guinea pig intestine assess... | 17142049 |
| Delta-type opioid receptor | Kd | = | 478.63 | nM | 6.32 | Antagonist activity at delta opioid receptor in mouse vas deferens assessed as i... | 17142049 |
| Delta-type opioid receptor | Ki | = | 560.0 | nM | 6.25 | Displacement of [3H]deltorphin 2 from delta opioid receptor in rat brain P2 syna... | 17142049 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17142049 | 10.1016/j.bmc.2006.11.019 | Mu-type opioid receptor | 4 |
| 17142049 | 10.1016/j.bmc.2006.11.019 | Delta-type opioid receptor | 4 |
| 17142049 | 10.1016/j.bmc.2006.11.019 | Mus musculus | 2 |
| 17142049 | 10.1016/j.bmc.2006.11.019 | Opioid receptors; mu & delta | 1 |
| 17142049 | 10.1016/j.bmc.2006.11.019 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine