Compound Detail
CHEMBL106345
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Basic Information
| ChEMBL ID | CHEMBL106345 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEJOEPSMZCEYJN-FQEVSTJZSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
391.3
MW (Da)
4.83
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | IC50 | 7.06 | 7.06 | 87.0 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 6.7 | 6.7 | 198.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 5.56 | 5.56 | 2750.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | - | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | IC50 | = | 87.0 | nM | 7.06 | Tested for agonist potency by conducting tests on mouse vas deferens preparation | 7799399 |
| Cavia porcellus | IC50 | = | 198.0 | nM | 6.7 | Tested for agonist potency by conducting tests on electrically stimulated guinea... | 7799399 |
| Kappa-type opioid receptor | IC50 | = | 2750.0 | nM | 5.56 | Binding affinity against opioid receptor kappa, in guinea pig brain membrane, us... | 1659636 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1659636 | 10.1021/jm00115a001 | Mus musculus | 4 |
| 1659636 | 10.1021/jm00115a001 | Kappa-type opioid receptor | 1 |
| 7799399 | 10.1021/jm00052a008 | Cavia porcellus | 1 |
| 7799399 | 10.1021/jm00052a008 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine