Compound Detail
CHEMBL2372782
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CC(C)(S)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)(C)S)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2372782 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | RILFYUXURMDFOY-WMIMKTLMSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
647.8
MW (Da)
0.58
ALogP
9
HBA
9
HBD
199.9
PSA (Ų)
0.13
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 7.96 | 7.96 | 11.0 | 2 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 6.24 | 6.24 | 570.0 | 2 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 5.65 | 5.65 | 2218.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 11.0 | nM | 7.96 | Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig b... | 2160538 |
| Delta-type opioid receptor | Ki | = | 11.0 | nM | 7.96 | Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig b... | 2160538 |
| Mu-type opioid receptor | Ki | = | 570.0 | nM | 6.24 | Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig b... | 2160538 |
| Mu-type opioid receptor | Ki | = | 570.0 | nM | 6.24 | Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig b... | 2160538 |
| Kappa-type opioid receptor | Ki | = | 2218.0 | nM | 5.65 | Binding affinity was measured by the displacement of [3H]- EK in guinea pig brai... | 2160538 |
| Kappa-type opioid receptor | Ki | = | 2218.0 | nM | 5.65 | Binding affinity was measured by the displacement of [3H]- EK in guinea pig brai... | 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