Compound Detail
CHEMBL1689546
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C[C@@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL1689546 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUHPFWVYCKCMPQ-OOPVPMMOSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
613.8
MW (Da)
2.44
ALogP
6
HBA
6
HBD
176.6
PSA (Ų)
0.17
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.09
EC50 1 meas. best 6.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.09 | 9.09 | 0.8 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 6.56 | 6.56 | 273.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.18 | 6.18 | 661.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.82 | nM | 9.09 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane homogena... | 21287991 |
| Mu-type opioid receptor | EC50 | = | 273.0 | nM | 6.56 | Agonist activity at mu opioid receptor in rat brain membrane by [35S]GTPgammaS b... | 21287991 |
| Delta-type opioid receptor | Ki | = | 661.0 | nM | 6.18 | Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain ... | 21287991 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21287991 | 10.1021/jm101515v | Mu-type opioid receptor | 4 |
| 21287991 | 10.1021/jm101515v | Unchecked | 1 |
| 21287991 | 10.1021/jm101515v | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine