Compound Detail
CHEMBL246479
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc2nc(N)sc2c1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
Basic Information
| ChEMBL ID | CHEMBL246479 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | XSYMBKQKMSKFJU-LEKCGIOJSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
742.9
MW (Da)
-1.45
ALogP
12
HBA
10
HBD
288.2
PSA (Ų)
0.07
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.42
EC50 1 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 8.42 | 8.42 | 3.8 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.01 | 7.01 | 97.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.19 | 6.19 | 640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 3.8 | nM | 8.42 | Displacement of [3H]diprenorphine from human cloned delta opioid receptor | 17350835 |
| Delta-type opioid receptor | EC50 | = | 97.0 | nM | 7.01 | Agonist activity at human cloned delta opioid receptor assessed as stimulation o... | 17350835 |
| Mu-type opioid receptor | Ki | = | 640.0 | nM | 6.19 | Displacement of [3H]diprenorphine from human cloned mu opioid receptor | 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