Compound Detail
CHEMBL441889
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CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Basic Information
| ChEMBL ID | CHEMBL441889 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | BJOKIOHBLROPGB-JQOLTRQRSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
720.8
MW (Da)
-2.11
ALogP
10
HBA
10
HBD
301.2
PSA (Ų)
0.07
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.44
IC50 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 8.44 | 8.44 | 3.6 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 4.82 | 4.82 | 15200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 3.62 | nM | 8.44 | Affinity was assessed using competitive binding assay labeled with [3H]DPDPE (6.... | 9258365 |
| Delta-type opioid receptor | IC50 | = | 70.0 | nM | 7.16 | Functional biological activity for Opioid receptor delta 1 was determined in vit... | 9258365 |
| Mu-type opioid receptor | Ki | = | 15200.0 | nM | 4.82 | Affinity was assessed using competitive binding assay labeled with [3H]- DAGO (1... | 9258365 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9258365 | 10.1021/jm9700530 | Delta-type opioid receptor | 2 |
| 9258365 | 10.1021/jm9700530 | Mu-type opioid receptor | 2 |
| 9258365 | 10.1021/jm9700530 | Opioid receptors; mu & delta | 1 |
| 9258365 | 10.1021/jm9700530 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine