Compound Detail
CHEMBL247368
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CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL247368 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | HBDDEVHKKBWEQT-FKBYEOEOSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
572.7
MW (Da)
-1.05
ALogP
8
HBA
7
HBD
205.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.0
EC50 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.68 | 6.68 | 210.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.2 | 6.2 | 630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 10.0 | nM | 8.0 | Displacement of [3H]diprenorphine from human cloned delta opioid receptor | 17350835 |
| Mu-type opioid receptor | Ki | = | 12.0 | nM | 7.92 | Displacement of [3H]diprenorphine from human cloned mu opioid receptor | 17350835 |
| Kappa-type opioid receptor | Ki | = | 210.0 | nM | 6.68 | Displacement of [3H]diprenorphine from human cloned kappa opioid receptor | 17350835 |
| Delta-type opioid receptor | EC50 | = | 300.0 | nM | 6.52 | Agonist activity at human cloned delta opioid receptor assessed as stimulation o... | 17350835 |
| Mu-type opioid receptor | EC50 | = | 630.0 | nM | 6.2 | Agonist activity at human cloned mu opioid receptor assessed as stimulation of [... | 17350835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17350835 | 10.1016/j.bmcl.2007.01.092 | Mu-type opioid receptor | 2 |
| 17350835 | 10.1016/j.bmcl.2007.01.092 | Delta-type opioid receptor | 2 |
| 17350835 | 10.1016/j.bmcl.2007.01.092 | Kappa-type opioid receptor | 1 |
| 17350835 | 10.1016/j.bmcl.2007.01.092 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine