Compound Detail
CHEMBL611435
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Basic Information
| ChEMBL ID | CHEMBL611435 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMECSLWZPCVUJH-QRKUABHPSA-N |
4
Targets
6
Activities
3
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
336.4
MW (Da)
1.71
ALogP
5
HBA
2
HBD
65.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.1
IC50 2 meas. best 6.28
EC50 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.1 | 8.1 | 7.9 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.58 | 6.58 | 264.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.28 | 6.28 | 523.0 | 2 |
| Mu-type opioid receptor CHEMBL4354 | EC50 | 5.52 | 5.52 | 3000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | - | - | - |
| Ke | - | - | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 7.9 | nM | 8.1 | Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO in rat bra... | 14998329 |
| Delta-type opioid receptor | Ki | = | 18.0 | nM | 7.75 | Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat ... | 14998329 |
| Kappa-type opioid receptor | Ki | = | 264.0 | nM | 6.58 | Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in gu... | 14998329 |
| Mu-type opioid receptor | IC50 | = | 523.0 | nM | 6.28 | Inhibitory concentration for inhibition of Opioid receptor mu 1 induced contract... | 14998329 |
| Mu-type opioid receptor | IC50 | = | 523.0 | nM | 6.28 | Agonist activity at mu opioid receptor in guinea pig ileum | 24973818 |
| Mu-type opioid receptor | EC50 | = | 3000.0 | nM | 5.52 | Agonistic activity towards Opioid receptor mu 1 was determined in [35S]GTP-gamma... | 14998329 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14998329 | 10.1021/jm030311v | Mu-type opioid receptor | 6 |
| 14998329 | 10.1021/jm030311v | Delta-type opioid receptor | 5 |
| 14998329 | 10.1021/jm030311v | Kappa-type opioid receptor | 3 |
| 14998329 | 10.1021/jm030311v | Mus musculus | 2 |
| 14998329 | 10.1021/jm030311v | Opioid receptors; mu & delta | 1 |
| 14998329 | 10.1021/jm030311v | Unchecked | 1 |
| 24973818 | 10.1016/j.bmc.2014.05.065 | Mu-type opioid receptor | 1 |
| 24973818 | 10.1016/j.bmc.2014.05.065 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine