Compound Detail
CHEMBL100480
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL100480 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | JVCXXLBLDDZMDG-SDHOMARFSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
583.7
MW (Da)
0.45
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
IC50 2 meas. best 9.77
Ki 2 meas. best 10.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 10.51 | 10.51 | 0.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 9.77 | 9.77 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 9.26 | 9.26 | 0.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.031 | nM | 10.51 | Binding affinity was determined towards Opioid receptor delta 1 in rat brain syn... | 11212102 |
| Delta-type opioid receptor | IC50 | = | 0.17 | nM | 9.77 | In vitro inhibitory activity was determined against Opioid receptor delta 1 in m... | 11212102 |
| Mu-type opioid receptor | IC50 | = | 0.55 | nM | 9.26 | In vitro inhibitory activity was determined against Opioid receptor mu 1 in guin... | 11212102 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11212102 | 10.1016/s0960-894x(00)00665-x | Mu-type opioid receptor | 3 |
| 11212102 | 10.1016/s0960-894x(00)00665-x | Delta-type opioid receptor | 2 |
| 11212102 | 10.1016/s0960-894x(00)00665-x | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine