Compound Detail
CHEMBL488642
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Basic Information
| ChEMBL ID | CHEMBL488642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCGNBJORLIKCKE-UHFFFAOYSA-N |
5
Targets
5
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
496.5
MW (Da)
6.39
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.31
Ki 2 meas. best 7.7
EC50 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.8 | 7.8 | 16.0 | 1 |
| Urotensin-2 receptor CHEMBL3764 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 16.0 | nM | 7.8 | Agonist activity at kappa opioid receptor | 18524591 |
| Urotensin-2 receptor | Ki | = | 20.0 | nM | 7.7 | Binding affinity to human urotensin-2 receptor | 18524591 |
| Unchecked | Ki | = | 1200.0 | nM | 5.92 | Binding affinity to batrachotoxinin-sensitive rat brain sodium channel | 18524591 |
| Cytochrome P450 3A4 | IC50 | = | 4900.0 | nM | 5.31 | Inhibition of CYP3A4 | 18524591 |
| Cytochrome P450 2D6 | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of CYP2D6 | 18524591 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18524591 | 10.1016/j.bmcl.2008.05.058 | Urotensin-2 receptor | 1 |
| 18524591 | 10.1016/j.bmcl.2008.05.058 | Kappa-type opioid receptor | 1 |
| 18524591 | 10.1016/j.bmcl.2008.05.058 | Unchecked | 1 |
| 18524591 | 10.1016/j.bmcl.2008.05.058 | Cytochrome P450 2D6 | 1 |
| 18524591 | 10.1016/j.bmcl.2008.05.058 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine