Compound Detail
CHEMBL471806
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CCCCCCC(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 | CHEMBL471806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISXFTRWXVQNDLR-OINPDUSQSA-N |
3
Targets
4
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
751.9
MW (Da)
3.13
ALogP
7
HBA
7
HBD
212.7
PSA (Ų)
0.07
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.67
IC50 1 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.67 | 8.67 | 2.1 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 7.58 | 7.58 | 26.3 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 5.75 | 5.75 | 1760.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 50.3 | %.hr | Rattus norvegicus |
| T1/2 | 0.387 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 2.15 | nM | 8.67 | Displacement of [3H]DAMGO from mu opioid receptor in human SHSY5Y cells | 18468445 |
| Mu-type opioid receptor | Ki | = | 2.86 | nM | 8.54 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane | 18468445 |
| Mu-type opioid receptor | IC50 | = | 26.3 | nM | 7.58 | Agonist activity at mu opioid receptor in human SHSY5Y cells assessed as inhibit... | 18468445 |
| Delta-type opioid receptor | Ki | = | 1760.0 | nM | 5.75 | Displacement of [3H]DAMGO from delta opioid receptor in rat brain membrane | 18468445 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23433669 | 10.1016/j.bmc.2013.01.044 | Rattus norvegicus | 10 |
| 18468445 | 10.1016/j.bmc.2008.04.020 | Mu-type opioid receptor | 4 |
| 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