Compound Detail
CHEMBL215513
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NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL215513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNBYETXMULNTPG-FKBYEOEOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
555.6
MW (Da)
-0.88
ALogP
7
HBA
8
HBD
235.2
PSA (Ų)
0.07
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | IC50 | 8.93 | 8.93 | 1.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 1.18 | nM | 8.93 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate | 16814543 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16814543 | 10.1016/j.bmcl.2006.06.060 | Mu-type opioid receptor | 1 |
| 16814543 | 10.1016/j.bmcl.2006.06.060 | Nociceptin receptor | 1 |
Data from ChEMBL 36 via Core Engine