Compound Detail
CHEMBL3038182
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N=C(N)N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3038182 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITTXXJPDPMIZNK-DYTOPAQESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
662.8
MW (Da)
2.75
ALogP
6
HBA
7
HBD
180.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 9.01 | 9.01 | 1.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.15 | 6.15 | 704.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.968 | nM | 9.01 | Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes | 23932788 |
| Mu-type opioid receptor | Ki | = | 704.0 | nM | 6.15 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes | 23932788 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23932788 | 10.1016/j.bmcl.2013.07.036 | Delta-type opioid receptor | 2 |
| 23932788 | 10.1016/j.bmcl.2013.07.036 | Unchecked | 2 |
| 23932788 | 10.1016/j.bmcl.2013.07.036 | mu/kappa opioid receptor | 1 |
| 23932788 | 10.1016/j.bmcl.2013.07.036 | Kappa-type opioid receptor | 1 |
| 23932788 | 10.1016/j.bmcl.2013.07.036 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine