Compound Detail
CHEMBL463518
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]1C2Cc3cc4ncnc(NCCc5ccc(-c6ccccc6)cc5)c4cc3[C@@]1(C)CCN2CC1CC1
Basic Information
| ChEMBL ID | CHEMBL463518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTSPZQZEFPWUGM-HUSBTFBPSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
502.7
MW (Da)
6.89
ALogP
4
HBA
1
HBD
41.0
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 7.55 | 7.55 | 28.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.39 | 6.39 | 410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 28.0 | nM | 7.55 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells | 18417347 |
| Kappa-type opioid receptor | Ki | = | 140.0 | nM | 6.85 | Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... | 18417347 |
| Delta-type opioid receptor | Ki | = | 410.0 | nM | 6.39 | Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... | 18417347 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18417347 | 10.1016/j.bmc.2008.03.066 | Mu-type opioid receptor | 1 |
| 18417347 | 10.1016/j.bmc.2008.03.066 | Delta-type opioid receptor | 1 |
| 18417347 | 10.1016/j.bmc.2008.03.066 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine