Compound Detail
CHEMBL540972
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](CC(=O)O)C(=O)c1nc2ccccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL540972 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | WYLIUTMBTUOERM-YGPDHOBYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
583.6
MW (Da)
2.55
ALogP
7
HBA
5
HBD
178.7
PSA (Ų)
0.19
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.92
Ki 2 meas. best 9.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | IC50 | 9.92 | 9.92 | 0.1 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 9.35 | 9.35 | 0.4 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.27 | 7.27 | 53.9 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 5.76 | 5.76 | 1724.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 0.12 | nM | 9.92 | Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... | 19642675 |
| Delta-type opioid receptor | Ki | = | 0.443 | nM | 9.35 | Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley ra... | 19642675 |
| Mu-type opioid receptor | Ki | = | 53.9 | nM | 7.27 | Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2... | 19642675 |
| Mu-type opioid receptor | IC50 | = | 1724.0 | nM | 5.76 | Agonist activity at mu opioid receptor in Hartley guinea pig longitudinal muscle... | 19642675 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19642675 | 10.1021/jm900686q | Delta-type opioid receptor | 2 |
| 19642675 | 10.1021/jm900686q | Mu-type opioid receptor | 2 |
| 19642675 | 10.1021/jm900686q | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine