Compound Detail
CHEMBL607449
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Basic Information
| ChEMBL ID | CHEMBL607449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRHAGKLNUCUJGJ-MSOLQXFVSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
384.4
MW (Da)
3.98
ALogP
3
HBA
1
HBD
49.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.96
IC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.28 | 6.28 | 523.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 5.81 | 5.81 | 1539.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 11.0 | nM | 7.96 | Affinity of compound towards Sigma opioid receptor was determined in presence of... | 2172538 |
| Sigma non-opioid intracellular receptor 1 | IC50 | = | 12.0 | nM | 7.92 | Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand | 2172538 |
| Kappa-type opioid receptor | Ki | = | 523.0 | nM | 6.28 | Affinity of compound towards Opioid receptor kappa 1 was determined in presence ... | 2172538 |
| D(2) dopamine receptor | Ki | = | 1539.0 | nM | 5.81 | Affinity of compound towards Dopamine receptor D2 was determined in presence of ... | 2172538 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2172538 | 10.1021/jm00173a030 | Kappa-type opioid receptor | 3 |
| 2172538 | 10.1021/jm00173a030 | Sigma non-opioid intracellular receptor 1 | 2 |
| 2172538 | 10.1021/jm00173a030 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine