Compound Detail
CHEMBL1091995
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Basic Information
| ChEMBL ID | CHEMBL1091995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVAYTHPNGILWPF-KBQPJGBKSA-N |
5
Targets
5
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
299.3
MW (Da)
0.72
ALogP
4
HBA
2
HBD
70.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.44 | 6.44 | 363.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.44 | 6.44 | 363.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.38 | 6.38 | 420.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.38 | 6.38 | 420.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 4.75 | 4.75 | 17700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 1240.0 | nM | Cavia porcellus |
| Ke | 1890.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 363.0 | nM | 6.44 | Binding affinity to kappa opioid receptor | 20218625 |
| Kappa-type opioid receptor | Ki | = | 363.0 | nM | 6.44 | Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membra... | 25129170 |
| Mu-type opioid receptor | Ki | = | 420.0 | nM | 6.38 | Binding affinity to mu opioid receptor | 20218625 |
| Mu-type opioid receptor | Ki | = | 420.0 | nM | 6.38 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes | 25129170 |
| Delta-type opioid receptor | Ki | = | 17700.0 | nM | 4.75 | Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes | 25129170 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25129170 | 10.1016/j.bmc.2014.07.033 | Mu-type opioid receptor | 2 |
| 25129170 | 10.1016/j.bmc.2014.07.033 | Delta-type opioid receptor | 2 |
| 25129170 | 10.1016/j.bmc.2014.07.033 | Kappa-type opioid receptor | 2 |
| 25129170 | 10.1016/j.bmc.2014.07.033 | Unchecked | 2 |
| 20218625 | 10.1021/jm9019068 | Mu-type opioid receptor | 1 |
| 20218625 | 10.1021/jm9019068 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine