Compound Detail
CHEMBL420499
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL420499 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RXWYCJKVGBGHNC-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
5.27
ALogP
5
HBA
0
HBD
46.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.83 | 5.83 | 1480.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 5.45 | 5.45 | 3580.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 5.43 | 5.43 | 3730.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 5.4 | 5.4 | 3950.0 | 1 |
| Voltage-gated L-type calcium channel CHEMBL2095229 | IC50 | 5.32 | 5.32 | 4840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1480.0 | nM | 5.83 | Binding affinity against Na+ channels | 11585444 |
| Kappa-type opioid receptor | IC50 | = | 3580.0 | nM | 5.45 | Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioli... | 11585444 |
| Adenosine receptor A3 | IC50 | = | 3730.0 | nM | 5.43 | Inhibition of human adenosine A3 receptor | 11585444 |
| Mu-type opioid receptor | IC50 | = | 3950.0 | nM | 5.4 | Binding affinity against mu opiate receptor | 11585444 |
| Voltage-gated L-type calcium channel | IC50 | = | 4840.0 | nM | 5.32 | Binding affinity against L-type calcium channel verapamil site | 11585444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11585444 | 10.1021/jm010878g | Mu-type opioid receptor | 1 |
| 11585444 | 10.1021/jm010878g | Kappa-type opioid receptor | 1 |
| 11585444 | 10.1021/jm010878g | Adenosine receptor A3 | 1 |
| 11585444 | 10.1021/jm010878g | Voltage-gated L-type calcium channel | 1 |
| 11585444 | 10.1021/jm010878g | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine