Compound Detail
CHEMBL339457
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Basic Information
| ChEMBL ID | CHEMBL339457 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LPYYOHCTDGHYSI-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
1
PK Parameters
13
Publications
0
Known Names
Molecular Properties
366.5
MW (Da)
4.49
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.36
EC50 1 meas. best 8.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | IC50 | 9.36 | 9.245 | 0.4 | 2 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.34 | 8.34 | 4.6 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 5.45 | 5.45 | 3570.0 | 1 |
| Bile salt export pump CHEMBL6020 | IC50 | 4.07 | 4.07 | 86070.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 0.44 | nM | 9.36 | Displacement of radiolabeled iodinated deltorphin 2 from delta opioid receptor e... | 22197137 |
| Delta-type opioid receptor | IC50 | = | 0.74 | nM | 9.13 | Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using ... | 11052794 |
| Delta-type opioid receptor | EC50 | = | 4.6 | nM | 8.34 | Effective concentration as delta agonist potency using [35S]GTP-gamma-S binding ... | 11052794 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of human ERG | 22197137 |
| Mu-type opioid receptor | IC50 | = | 3570.0 | nM | 5.45 | Binding affinity on cloned opioid receptor mu 1 in human HEK293S cells using [12... | 11052794 |
| Bile salt export pump | IC50 | = | 86070.0 | nM | 4.07 | Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21... | 22961681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11052794 | 10.1021/jm000229p | Delta-type opioid receptor | 3 |
| 11052794 | 10.1021/jm000229p | Rattus norvegicus | 2 |
| 22197137 | 10.1016/j.bmcl.2011.11.089 | Delta-type opioid receptor | 2 |
| 11052794 | 10.1021/jm000229p | Mu-type opioid receptor | 1 |
| 11052794 | 10.1021/jm000229p | Kappa-type opioid receptor | 1 |
| 11052794 | 10.1021/jm000229p | Opioid receptors; mu & delta | 1 |
| 11052794 | 10.1021/jm000229p | Opioid receptors; delta & kappa | 1 |
| 22197137 | 10.1016/j.bmcl.2011.11.089 | Mu-type opioid receptor | 1 |
| 22197137 | 10.1016/j.bmcl.2011.11.089 | Unchecked | 1 |
| 22197137 | 10.1016/j.bmcl.2011.11.089 | MDCK | 1 |
| 22197137 | 10.1016/j.bmcl.2011.11.089 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22197137 | 10.1016/j.bmcl.2011.11.089 | Liver microsomes | 1 |
| 22961681 | 10.1124/dmd.112.047068 | Bile salt export pump | 1 |
Data from ChEMBL 36 via Core Engine