Compound Detail
CHEMBL210005
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
C[C@H]1[C@H]2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5)cc4)cc3[C@]1(C)CCN2CC1CC1
Basic Information
| ChEMBL ID | CHEMBL210005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZDNGLGWJBOMSN-XAEFOYQYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
478.7
MW (Da)
6.26
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.52
Ki 3 meas. best 9.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 9.62 | 9.62 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.6 | 9.6 | 0.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.46 | 9.46 | 0.3 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.49 | 8.49 | 3.2 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.16 | 8.16 | 6.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.24 | nM | 9.62 | Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... | 16942039 |
| Mu-type opioid receptor | Ki | = | 0.25 | nM | 9.6 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells | 16942039 |
| Kappa-type opioid receptor | Ki | = | 0.35 | nM | 9.46 | Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO ce... | 16942039 |
| Mu-type opioid receptor | EC50 | = | 3.0 | nM | 8.52 | Antagonist activity against human mu opioid receptor expressed in CHO cells asse... | 16942039 |
| Kappa-type opioid receptor | EC50 | = | 3.2 | nM | 8.49 | Antagonist activity against human kappa opioid receptor expressed in CHO cells a... | 16942039 |
| Delta-type opioid receptor | EC50 | = | 6.9 | nM | 8.16 | Antagonist activity against human delta opioid receptor expressed in CHO cells a... | 16942039 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16942039 | 10.1021/jm060278n | Delta-type opioid receptor | 5 |
| 16942039 | 10.1021/jm060278n | Kappa-type opioid receptor | 5 |
| 16942039 | 10.1021/jm060278n | Mu-type opioid receptor | 4 |
Data from ChEMBL 36 via Core Engine