Compound Detail
CHEMBL505960
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CCCCCCCCCCC(N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL505960 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDSJFGVEBDSEPI-CYZUTBKYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
808.0
MW (Da)
4.69
ALogP
7
HBA
7
HBD
212.7
PSA (Ų)
0.05
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 7.83 | 7.83 | 14.8 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.81 | 7.81 | 15.4 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.08 | 6.08 | 836.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 14.8 | nM | 7.83 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane | 18468445 |
| Mu-type opioid receptor | Ki | = | 15.4 | nM | 7.81 | Displacement of [3H]DAMGO from mu opioid receptor in human SHSY5Y cells | 18468445 |
| Delta-type opioid receptor | Ki | = | 836.0 | nM | 6.08 | Displacement of [3H]DAMGO from delta opioid receptor in rat brain membrane | 18468445 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18468445 | 10.1016/j.bmc.2008.04.020 | Mu-type opioid receptor | 3 |
| 18468445 | 10.1016/j.bmc.2008.04.020 | Caco-2 | 2 |
| 18468445 | 10.1016/j.bmc.2008.04.020 | Delta-type opioid receptor | 1 |
| 18468445 | 10.1016/j.bmc.2008.04.020 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine