Compound Detail
CHEMBL469696
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Basic Information
| ChEMBL ID | CHEMBL469696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPBWKKIZKTUNIP-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
427.5
MW (Da)
3.98
ALogP
3
HBA
1
HBD
61.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuropeptide S receptor CHEMBL5162 | IC50 | 8.7 | 8.14 | 2.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 9.9 | nM | - |
| Ke | 47.0 | nM | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuropeptide S receptor | IC50 | = | 1.995 | nM | 8.7 | Antagonist activity at human recombinant GPR154 receptor expressed in HEK293 cel... | 21055936 |
| Neuropeptide S receptor | IC50 | = | 26.0 | nM | 7.58 | Antagonist activity at neuropeptide S receptor (unknown origin) assessed as intr... | 24171469 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18555684 | 10.1016/j.bmcl.2008.05.098 | Unchecked | 5 |
| 21055936 | 10.1016/j.bmcl.2010.10.067 | Neuropeptide S receptor | 1 |
| 24171469 | 10.1021/jm400904m | Neuropeptide S receptor | 1 |
Data from ChEMBL 36 via Core Engine