Compound Detail
CHEMBL2181194
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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]1Cc2ccccc2CN([C@@H](CCCCN)C(N)=O)C1=O
Basic Information
| ChEMBL ID | CHEMBL2181194 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGAXFJCJARXKLB-PUHABZHSSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
651.8
MW (Da)
-0.32
ALogP
8
HBA
9
HBD
255.8
PSA (Ų)
0.07
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.21
IC50 1 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.21 | 9.21 | 0.6 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 7.41 | 7.41 | 38.6 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.12 | 7.12 | 76.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.61 | nM | 9.21 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes after 2... | 23102273 |
| Delta-type opioid receptor | Ki | = | 38.6 | nM | 7.41 | Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes afte... | 23102273 |
| Mu-type opioid receptor | IC50 | = | 76.0 | nM | 7.12 | Agonist activity at mu opioid receptor in guinea pig ileum | 23102273 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23102273 | 10.1021/jm3008079 | Delta-type opioid receptor | 2 |
| 23102273 | 10.1021/jm3008079 | Mu-type opioid receptor | 2 |
| 23102273 | 10.1021/jm3008079 | Unchecked | 1 |
| 23102273 | 10.1021/jm3008079 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine