Compound Detail
CHEMBL3323508
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Basic Information
| ChEMBL ID | CHEMBL3323508 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDULYXFKIFOLFG-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
502.5
MW (Da)
4.24
ALogP
4
HBA
1
HBD
47.0
PSA (Ų)
0.66
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.18
EC50 1 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.18 | 7.8 | 6.6 | 2 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.19 | 7.19 | 64.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.12 | 6.12 | 765.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.37 | 5.37 | 4300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 6.6 | nM | 8.18 | Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membr... | 25062506 |
| Kappa-type opioid receptor | Ki | = | 38.0 | nM | 7.42 | Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membra... | 25062506 |
| Kappa-type opioid receptor | EC50 | = | 64.0 | nM | 7.19 | Agonist activity at human kappa opioid receptor expressed in HEK-293 cells asses... | 25062506 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 765.0 | nM | 6.12 | Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain c... | 25062506 |
| Mu-type opioid receptor | Ki | = | 4300.0 | nM | 5.37 | Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO-K1 ... | 25062506 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25062506 | 10.1021/jm500940q | Kappa-type opioid receptor | 3 |
| 25062506 | 10.1021/jm500940q | Unchecked | 2 |
| 25062506 | 10.1021/jm500940q | Mu-type opioid receptor | 1 |
| 25062506 | 10.1021/jm500940q | Delta-type opioid receptor | 1 |
| 25062506 | 10.1021/jm500940q | Sigma non-opioid intracellular receptor 1 | 1 |
| 25062506 | 10.1021/jm500940q | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine