Compound Detail
CHEMBL246682
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cccc(C(N)=O)c1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL246682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPTUJVNVSNEVEH-IMNFJDCFSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
596.7
MW (Da)
-0.38
ALogP
7
HBA
7
HBD
222.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.77
EC50 1 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.25 | 6.25 | 560.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 170.0 | nM | 6.77 | Displacement of [3H]diprenorphine from human cloned delta opioid receptor | 17350835 |
| Mu-type opioid receptor | Ki | = | 560.0 | nM | 6.25 | Displacement of [3H]diprenorphine from human cloned mu opioid receptor | 17350835 |
| Delta-type opioid receptor | EC50 | = | 1700.0 | nM | 5.77 | Agonist activity at human cloned delta opioid receptor assessed as stimulation o... | 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