Compound Detail
CHEMBL111028
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Cc1cccc(C)c1C[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL111028 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | OLHDSEHCXLLTLE-QKDODKLFSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
611.7
MW (Da)
1.07
ALogP
7
HBA
7
HBD
199.9
PSA (Ų)
0.16
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.9
Ki 2 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.25 | 8.25 | 5.6 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 7.39 | 7.39 | 40.9 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Kd | 6.9 | 6.9 | 125.9 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Kd | 5.59 | 5.59 | 2570.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 5.61 | nM | 8.25 | Binding affinity was determined towards Opioid receptor mu 1 in rat brain synapt... | 11212102 |
| Delta-type opioid receptor | Ki | = | 40.9 | nM | 7.39 | Binding affinity was determined towards Opioid receptor delta 1 in rat brain syn... | 11212102 |
| Mu-type opioid receptor | Kd | = | 125.89 | nM | 6.9 | Inhibitory activity against Opioid receptor mu 1 of (endomorphin 2) in guinea pi... | 11212102 |
| Delta-type opioid receptor | Kd | = | 2570.4 | nM | 5.59 | Inhibitory activity against delta receptor of (endomorphin 2) in mouse vas defer... | 11212102 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11212102 | 10.1016/s0960-894x(00)00665-x | Mu-type opioid receptor | 4 |
| 11212102 | 10.1016/s0960-894x(00)00665-x | Delta-type opioid receptor | 3 |
Data from ChEMBL 36 via Core Engine