Compound Detail
CHEMBL364703
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NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL364703 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | DGRPFFUHKKJWKX-SYKYGTKKSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
610.7
MW (Da)
1.67
ALogP
6
HBA
6
HBD
183.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.06
Ki 1 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.38 | 8.38 | 4.2 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 7.06 | 7.06 | 87.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 4.21 | nM | 8.38 | Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to rat brain mu o... | 15857130 |
| Mu-type opioid receptor | IC50 | = | 87.1 | nM | 7.06 | Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane | 17395470 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15857130 | 10.1021/jm049157i | Mu-type opioid receptor | 1 |
| 17395470 | 10.1016/j.bmc.2007.03.009 | Mu-type opioid receptor | 1 |
| 17395470 | 10.1016/j.bmc.2007.03.009 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine