Compound Detail
CHEMBL5939254
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COC(=O)C1(N)CCN(C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)[C@H](C)c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5939254 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHVDLZJMXQNJGO-DKEMSDPASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
707.9
MW (Da)
1.48
ALogP
9
HBA
6
HBD
212.0
PSA (Ų)
0.10
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | IC50 | 9.8 | 9.8 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 5.27 | 5.27 | 5381.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | IC50 | = | 0.157 | nM | 9.8 | Opioid Receptor Binding Assay: The measurement of opioid receptor binding affini... | - |
| Mu-type opioid receptor | IC50 | = | 5381.0 | nM | 5.27 | Opioid Receptor Binding Assay: The measurement of opioid receptor binding affini... | - |
Data from ChEMBL 36 via Core Engine