Compound Detail
CHEMBL2114223
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
O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2ccccc2C1CN1CCCC1.O=C(O)C(O)C(O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2114223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWMJSBTWSRJJOZ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL275025 |
| Active Moiety | CHEMBL275025 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
403.4
MW (Da)
4.76
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 7.52 | 7.52 | 30.2 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.95 | 6.95 | 113.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.2 | nM | 9.7 | Displacement of [3H]-BRL 52537 from opioid receptor kappa site in guinea pig | 1652025 |
| Mu-type opioid receptor | Ki | = | 30.2 | nM | 7.52 | Affinity for opioid receptor mu sites | 1652025 |
| Delta-type opioid receptor | Ki | = | 113.0 | nM | 6.95 | Affinity for opioid receptor delta sites | 1652025 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1652025 | 10.1021/jm00112a042 | Mus musculus | 3 |
| 1652025 | 10.1021/jm00112a042 | Kappa-type opioid receptor | 1 |
| 1652025 | 10.1021/jm00112a042 | Mu-type opioid receptor | 1 |
| 1652025 | 10.1021/jm00112a042 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine