Compound Detail
CHEMBL503762
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NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL503762 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIERXFYJHDFLQZ-OSWHCFOWSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
624.7
MW (Da)
1.92
ALogP
6
HBA
6
HBD
183.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | IC50 | 8.45 | 8.45 | 3.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.4933 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 3.55 | nM | 8.45 | Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membrane | 19435668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19435668 | 10.1016/j.bmc.2009.04.046 | Mu-type opioid receptor | 1 |
| 19435668 | 10.1016/j.bmc.2009.04.046 | Delta-type opioid receptor | 1 |
| 19435668 | 10.1016/j.bmc.2009.04.046 | Unchecked | 1 |
| 19435668 | 10.1016/j.bmc.2009.04.046 | Brain | 1 |
Data from ChEMBL 36 via Core Engine