Compound Detail
CHEMBL2113663
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=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2Cc2ccccc2Cl)C[C@@]3(OCc2ccccc2Cl)[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL2113663 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTYQJEUASZFXBU-QJMCPCMJSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
649.6
MW (Da)
8.40
ALogP
5
HBA
1
HBD
46.9
PSA (Ų)
0.18
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 6.82 | 6.82 | 151.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 5.91 | 5.91 | 1231.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 151.0 | nM | 6.82 | Binding affinity at delta opioid receptor 1 in rat brain membrane by [3H]DADLE d... | 12431065 |
| Mu-type opioid receptor | Ki | = | 1231.0 | nM | 5.91 | Binding affinity at mu opioid receptor 1 in rat brain membrane by [3H]DAMGO disp... | 12431065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12431065 | 10.1021/jm020940p | Delta-type opioid receptor | 1 |
| 12431065 | 10.1021/jm020940p | Mu-type opioid receptor | 1 |
| 12431065 | 10.1021/jm020940p | Kappa-type opioid receptor | 1 |
| 12431065 | 10.1021/jm020940p | Opioid receptors; mu & delta | 1 |
| 12431065 | 10.1021/jm020940p | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine