Compound Detail
CHEMBL3264358
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N=C(N)NCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(OCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL3264358 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFBNCSCKKPMRAN-WUJQGWQASA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
855.0
MW (Da)
-3.73
ALogP
16
HBA
13
HBD
374.4
PSA (Ų)
0.02
QED
3
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.93
Ki 1 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 7.42 | 7.42 | 38.4 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 5.93 | 5.93 | 1180.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 5.7 | 5.7 | 1990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 38.4 | nM | 7.42 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes | 24839540 |
| Mu-type opioid receptor | IC50 | = | 1180.0 | nM | 5.93 | Agonist activity at mu opioid receptor in guinea pig ileum | 24839540 |
| Delta-type opioid receptor | IC50 | = | 1990.0 | nM | 5.7 | Agonist activity at delta opioid receptor in mouse vas deferens | 24839540 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24839540 | 10.1021/ml4004765 | Mu-type opioid receptor | 2 |
| 24839540 | 10.1021/ml4004765 | Delta-type opioid receptor | 2 |
| 24839540 | 10.1021/ml4004765 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine