Compound Detail
CHEMBL2112659
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C=CCN(CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NC(C)(C)C(=O)NC(C)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2112659 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKZWICLQCCFMIA-ZTPVPOQDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
692.9
MW (Da)
2.30
ALogP
8
HBA
7
HBD
203.2
PSA (Ų)
0.08
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | IC50 | 5.86 | 5.86 | 1394.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | IC50 | 4.06 | 4.06 | 87700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 1394.0 | nM | 5.86 | Binding affinity was measured in cloned Opioid receptor delta 1 expressed in CHO... | 11052799 |
| Delta-type opioid receptor | IC50 | = | 87700.0 | nM | 4.06 | Binding affinity was measured in cloned Opioid receptor mu 1 expressed in CHO ce... | 11052799 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11052799 | 10.1021/jm000123u | Delta-type opioid receptor | 2 |
| 11052799 | 10.1021/jm000123u | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine