Compound Detail
CHEMBL363787
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NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL363787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYJDFOJIXLVUKV-YTRKHUOHSA-N |
3
Targets
5
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
585.7
MW (Da)
1.49
ALogP
6
HBA
6
HBD
176.6
PSA (Ų)
0.18
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.14
EC50 1 meas. best 6.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.14 | 8.88 | 0.7 | 2 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 7.84 | 7.84 | 14.6 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 6.45 | 6.45 | 353.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 5.32 | 5.32 | 4798.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 12.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.72 | nM | 9.14 | Displacement of [3H]endomorphin-2 from mu opioid receptor in Wistar rat brain | 18572932 |
| Mu-type opioid receptor | Ki | = | 2.4 | nM | 8.62 | Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain | 18572932 |
| Mu-type opioid receptor | Ki | = | 14.6 | nM | 7.84 | Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to mouse brain mu... | 15857130 |
| Mu-type opioid receptor | EC50 | = | 353.0 | nM | 6.45 | Activity at mu opioid receptor in Wistar rat brain assessed as stimulation of [3... | 18572932 |
| Delta-type opioid receptor | Ki | = | 4798.0 | nM | 5.32 | Displacement of [3H]Ile5,6deltorphin-2 from delta opioid receptor in Wistar rat ... | 18572932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18572932 | 10.1021/jm800223t | Mu-type opioid receptor | 4 |
| 18572932 | 10.1021/jm800223t | Unchecked | 2 |
| 15857130 | 10.1021/jm049157i | Mu-type opioid receptor | 1 |
| 18572932 | 10.1021/jm800223t | Delta-type opioid receptor | 1 |
| 18572932 | 10.1021/jm800223t | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine