Compound Detail
CHEMBL469176
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Basic Information
| ChEMBL ID | CHEMBL469176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXIYYBXZKMHKPE-ICSRJNTNSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
378.4
MW (Da)
4.38
ALogP
3
HBA
2
HBD
33.3
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.05
Ki 1 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | Ki | 5.37 | 5.37 | 4250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.9 | nM | 9.05 | Displacement of [3H]spiperone from NK1 receptor in human IM9 cells | 18640044 |
| Cytochrome P450 2D6 | Ki | = | 4250.0 | nM | 5.37 | Binding affinity to human CYP2D6 using bufuralol as substrate | 18640044 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18640044 | 10.1016/j.bmc.2008.06.047 | Cytochrome P450 2D6 | 2 |
| 18640044 | 10.1016/j.bmc.2008.06.047 | Mustela putorius furo | 2 |
| 18640044 | 10.1016/j.bmc.2008.06.047 | Substance-P receptor | 1 |
| 18640044 | 10.1016/j.bmc.2008.06.047 | Gerbillinae | 1 |
| 18640044 | 10.1016/j.bmc.2008.06.047 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine