Compound Detail
CHEMBL3038186
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Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3038186 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | GMXYZKQOJAODEJ-BBACVFHCSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
704.8
MW (Da)
2.90
ALogP
6
HBA
7
HBD
197.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.84
IC50 1 meas. best 5.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 9.84 | 9.84 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.9 | 6.9 | 126.0 | 1 |
| mu/kappa opioid receptor CHEMBL3038518 | IC50 | 5.98 | 5.98 | 1050.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 5.65 | 5.65 | 2260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.146 | nM | 9.84 | Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes | 23932788 |
| Mu-type opioid receptor | Ki | = | 126.0 | nM | 6.9 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes | 23932788 |
| mu/kappa opioid receptor | IC50 | = | 1050.0 | nM | 5.98 | Antagonist activity at mu/kappa opioid receptor in guinea pig ileum assessed as ... | 23932788 |
| Kappa-type opioid receptor | Ki | = | 2260.0 | nM | 5.65 | Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membr... | 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