Compound Detail
CHEMBL47029
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
Basic Information
| ChEMBL ID | CHEMBL47029 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | HMJDTHFFUZCTEX-KXJTVXFKSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
686.8
MW (Da)
-1.94
ALogP
10
HBA
10
HBD
269.5
PSA (Ų)
0.08
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 7.85 | 7.85 | 14.0 | 2 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 7.23 | 7.23 | 59.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 14.0 | nM | 7.85 | Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig b... | 2160538 |
| Delta-type opioid receptor | Ki | = | 14.0 | nM | 7.85 | Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig b... | 2160538 |
| Mu-type opioid receptor | Ki | = | 59.0 | nM | 7.23 | Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig b... | 2160538 |
| Mu-type opioid receptor | Ki | = | 59.0 | nM | 7.23 | Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig b... | 2160538 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2160538 | 10.1021/jm00168a028 | Delta-type opioid receptor | 2 |
| 2160538 | 10.1021/jm00168a028 | Mu-type opioid receptor | 2 |
| 2160538 | 10.1021/jm00168a028 | Kappa-type opioid receptor | 2 |
| 2160538 | 10.1021/jm00168a028 | Opioid receptors; mu & delta | 1 |
| 2160538 | 10.1021/jm00168a028 | Opioid receptors; delta & kappa | 1 |
Data from ChEMBL 36 via Core Engine