Compound Detail
CHEMBL3216475
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
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NCC(=O)O)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL3216475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCKYTIKUMSCNHZ-VGBCWCIHSA-N |
| Parent Compound | CHEMBL1739313 |
| Active Moiety | CHEMBL1739313 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
2.88
ALogP
6
HBA
3
HBD
91.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.72 | 9.72 | 0.2 | 1 |
| Unchecked CHEMBL612545 | Ki | 9.66 | 9.66 | 0.2 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 9.14 | 9.14 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.19 | nM | 9.72 | Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain me... | 21235243 |
| Unchecked | Ki | = | 0.22 | nM | 9.66 | Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membra... | 21235243 |
| Delta-type opioid receptor | Ki | = | 0.73 | nM | 9.14 | Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Sprague-D... | 21235243 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21235243 | 10.1021/jm101211p | Rattus norvegicus | 6 |
| 21235243 | 10.1021/jm101211p | Unchecked | 3 |
| 21235243 | 10.1021/jm101211p | Mu-type opioid receptor | 1 |
| 21235243 | 10.1021/jm101211p | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine