Compound Detail
CHEMBL85457
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Basic Information
| ChEMBL ID | CHEMBL85457 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKMUIMIVJSNWCJ-ZWRJDUBHSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
269.3
MW (Da)
1.49
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.28
EC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Opioid receptor CHEMBL2094129 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Opioid receptor | EC50 | = | 100.0 | nM | 7.0 | Binding affinity to opioid receptor in rat brain homogenates | 218012 |
| Mu-type opioid receptor | IC50 | = | 530.0 | nM | 6.28 | Binding to mu opioid receptor by using [3H]DAMGO as radioligand in guinea pig br... | - |
| Kappa-type opioid receptor | IC50 | = | 11000.0 | nM | 4.96 | Binding to kappa opioid receptor by using [3H]U-69593 as radioligand in guinea p... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 218012 | 10.1021/jm00189a007 | Mus musculus | 2 |
| - | 10.1016/S0960-894X(01)80277-8 | Kappa-type opioid receptor | 1 |
| - | 10.1016/S0960-894X(01)80277-8 | Mu-type opioid receptor | 1 |
| - | 10.1016/S0960-894X(01)80277-8 | Delta-type opioid receptor | 1 |
| 218012 | 10.1021/jm00189a007 | Opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine