Compound Detail
CHEMBL2112657
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N=C=S)cc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2112657 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | NVLNSROOAIJTHH-QXUSSCGESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
793.0
MW (Da)
4.32
ALogP
9
HBA
6
HBD
189.5
PSA (Ų)
0.05
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | IC50 | 7.46 | 7.46 | 34.9 | 1 |
| Delta-type opioid receptor CHEMBL269 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 34.9 | nM | 7.46 | Binding affinity was measured in cloned Opioid receptor delta 1 expressed in CHO... | 11052799 |
| Delta-type opioid receptor | IC50 | = | 1900.0 | nM | 5.72 | 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