Compound Detail
CHEMBL112191
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Basic Information
| ChEMBL ID | CHEMBL112191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLFJWBFDRSJFQD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
371.9
MW (Da)
4.24
ALogP
5
HBA
1
HBD
50.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 5.85 | 5.85 | 1410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 16.0 | nM | 7.8 | Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand | 11585443 |
| Kappa-type opioid receptor | IC50 | = | 270.0 | nM | 6.57 | Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligan... | 11585443 |
| Delta-type opioid receptor | IC50 | = | 1410.0 | nM | 5.85 | Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radiolig... | 11585443 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11585443 | 10.1021/jm010877o | No relevant target | 2 |
| 11585443 | 10.1021/jm010877o | Mu-type opioid receptor | 1 |
| 11585443 | 10.1021/jm010877o | Kappa-type opioid receptor | 1 |
| 11585443 | 10.1021/jm010877o | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine