Compound Detail
CHEMBL2371778
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)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL2371778 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | BGQXPCOJBYLICJ-HJOGWXRNSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
0.93
ALogP
6
HBA
5
HBD
164.8
PSA (Ų)
0.31
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.15
IC50 1 meas. best 5.1
Kd 1 meas. best 7.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.15 | 8.46 | 0.7 | 2 |
| Delta-type opioid receptor CHEMBL3222 | Kd | 7.87 | 7.87 | 13.5 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 5.1 | 5.1 | 7870.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.71 | nM | 9.15 | Binding affinity for rat Opioid receptor delta 1 | 15267245 |
| Delta-type opioid receptor | Kd | = | 13.49 | nM | 7.87 | Antagonist activity against deltorphin in mouse vas deferens assay | 15267245 |
| Unchecked | Ki | = | 17.0 | nM | 7.77 | Binding affinity for rat Opioid receptor mu 1 | 15267245 |
| Mu-type opioid receptor | IC50 | = | 7870.0 | nM | 5.1 | Inhibition of Opioid receptor mu 1 in guinea pig ileum assay | 15267245 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15267245 | 10.1021/jm040033f | Unchecked | 3 |
| 15267245 | 10.1021/jm040033f | Delta-type opioid receptor | 1 |
| 15267245 | 10.1021/jm040033f | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine