Compound Detail
CHEMBL2181198
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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)[C@@H](CCCCN)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL2181198 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | HNWCOJUBQHCOIS-PUHABZHSSA-N |
5
Targets
5
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
653.8
MW (Da)
-0.20
ALogP
8
HBA
9
HBD
255.8
PSA (Ų)
0.06
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.59
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.59 | 9.59 | 0.3 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 8.08 | 8.08 | 8.3 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.25 | 7.25 | 56.1 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.51 | 6.51 | 309.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Vz | 21.99 | uL/g | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.26 | nM | 9.59 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes after 2... | 23102273 |
| Delta-type opioid receptor | IC50 | = | 7.0 | nM | 8.15 | Agonist activity at delta opioid receptor in mouse vas deferens | 23102273 |
| Mu-type opioid receptor | IC50 | = | 8.3 | nM | 8.08 | Agonist activity at mu opioid receptor in guinea pig ileum | 23102273 |
| Kappa-type opioid receptor | Ki | = | 56.1 | nM | 7.25 | Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig ileum membr... | 23102273 |
| Delta-type opioid receptor | Ki | = | 309.0 | nM | 6.51 | Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes afte... | 23102273 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23102273 | 10.1021/jm3008079 | Mus musculus | 7 |
| 23102273 | 10.1021/jm3008079 | Brain | 6 |
| 23102273 | 10.1021/jm3008079 | Delta-type opioid receptor | 2 |
| 23102273 | 10.1021/jm3008079 | Mu-type opioid receptor | 2 |
| 23102273 | 10.1021/jm3008079 | Unchecked | 2 |
| 23102273 | 10.1021/jm3008079 | Plasma | 1 |
| 23102273 | 10.1021/jm3008079 | Serum | 1 |
| 23102273 | 10.1021/jm3008079 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine