Compound Detail
CHEMBL2181200
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL2181200 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | DFCGTTADNVLUFU-NFGXINMFSA-N |
5
Targets
5
Activities
2
Assay Types
1
PK Parameters
10
Publications
0
Known Names
Molecular Properties
640.8
MW (Da)
-0.36
ALogP
8
HBA
9
HBD
257.8
PSA (Ų)
0.09
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.24
IC50 2 meas. best 9.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | IC50 | 9.51 | 9.51 | 0.3 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 9.24 | 9.24 | 0.6 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.68 | 7.68 | 20.9 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 7.3 | 7.3 | 50.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Vz | 27.12 | uL/g | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 0.31 | nM | 9.51 | Agonist activity at mu opioid receptor in guinea pig ileum | 23102273 |
| Mu-type opioid receptor | Ki | = | 0.57 | nM | 9.24 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes after 2... | 23102273 |
| Delta-type opioid receptor | IC50 | = | 1.4 | nM | 8.85 | Agonist activity at delta opioid receptor in mouse vas deferens | 23102273 |
| Kappa-type opioid receptor | Ki | = | 20.9 | nM | 7.68 | Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig ileum membr... | 23102273 |
| Delta-type opioid receptor | Ki | = | 50.0 | nM | 7.3 | 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 | Kidney | 1 |
| 23102273 | 10.1021/jm3008079 | Liver | 1 |
| 23102273 | 10.1021/jm3008079 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine