Compound Detail
CHEMBL247760
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Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O
Basic Information
| ChEMBL ID | CHEMBL247760 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCIDAPABHMBEIS-VVPQYXBXSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
741.8
MW (Da)
-1.93
ALogP
10
HBA
10
HBD
292.4
PSA (Ų)
0.07
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.46
Ki 2 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.46 | 8.46 | 3.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 1.2 | nM | 8.92 | Displacement of [3H]diprenorphine from human cloned delta opioid receptor | 17350835 |
| Delta-type opioid receptor | EC50 | = | 3.5 | nM | 8.46 | Agonist activity at human cloned delta opioid receptor assessed as stimulation o... | 17350835 |
| Mu-type opioid receptor | Ki | = | 19.0 | nM | 7.72 | Displacement of [3H]diprenorphine from human cloned mu opioid receptor | 17350835 |
| Mu-type opioid receptor | EC50 | = | 250.0 | nM | 6.6 | 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