Compound Detail
CHEMBL3264359
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL3264359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNCUONHDNJHYQU-BXETYFKASA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
811.9
MW (Da)
-3.87
ALogP
15
HBA
13
HBD
359.4
PSA (Ų)
0.03
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.18
Ki 2 meas. best 9.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.65 | 9.65 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 9.18 | 9.18 | 0.7 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 7.81 | 7.81 | 15.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.222 | nM | 9.65 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes | 24839540 |
| Mu-type opioid receptor | IC50 | = | 0.66 | nM | 9.18 | Agonist activity at mu opioid receptor in guinea pig ileum | 24839540 |
| Delta-type opioid receptor | IC50 | = | 1.98 | nM | 8.7 | Agonist activity at delta opioid receptor in mouse vas deferens | 24839540 |
| Delta-type opioid receptor | Ki | = | 15.6 | nM | 7.81 | Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes | 24839540 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24839540 | 10.1021/ml4004765 | Mus musculus | 10 |
| 24839540 | 10.1021/ml4004765 | Caco-2 | 4 |
| 24839540 | 10.1021/ml4004765 | Mu-type opioid receptor | 2 |
| 24839540 | 10.1021/ml4004765 | Delta-type opioid receptor | 2 |
| 24839540 | 10.1021/ml4004765 | Unchecked | 1 |
| 24839540 | 10.1021/ml4004765 | ADMET | 1 |
| 24839540 | 10.1021/ml4004765 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine