Compound Detail
CHEMBL498799
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)Nc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL498799 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISUHYDNNFIRLMN-VJGNERBWSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
2.43
ALogP
6
HBA
5
HBD
162.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.24
IC50 1 meas. best 5.58
Kd 1 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 10.24 | 10.24 | 0.1 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Kd | 8.62 | 8.62 | 2.4 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.13 | 8.13 | 7.5 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 5.58 | 5.58 | 2655.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.058 | nM | 10.24 | Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat... | 18680274 |
| Delta-type opioid receptor | Kd | = | 2.399 | nM | 8.62 | Antagonist activity at delta opioid receptor in mouse vas deferens assessed as e... | 18680274 |
| Mu-type opioid receptor | Ki | = | 7.49 | nM | 8.13 | Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2... | 18680274 |
| Delta-type opioid receptor | IC50 | = | 2655.0 | nM | 5.58 | Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... | 18680274 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18680274 | 10.1021/jm800587e | Delta-type opioid receptor | 3 |
| 18680274 | 10.1021/jm800587e | Mu-type opioid receptor | 1 |
| 18680274 | 10.1021/jm800587e | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine