Compound Detail
CHEMBL478620
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Basic Information
| ChEMBL ID | CHEMBL478620 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLOMELCAKGDPJO-BXBRYHBFSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
4.87
ALogP
3
HBA
2
HBD
33.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.4
Ki 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 9.4 | 9.225 | 0.4 | 2 |
| Cytochrome P450 2D6 CHEMBL289 | Ki | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.4 | nM | 9.4 | Displacement of [3H]spiperone from NK1 receptor in human IM9 cells | 18640044 |
| 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 | = | 20.0 | nM | 7.7 | 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 | Mustela putorius furo | 4 |
| 18640044 | 10.1016/j.bmc.2008.06.047 | Cytochrome P450 2D6 | 3 |
| 18640044 | 10.1016/j.bmc.2008.06.047 | Gerbillinae | 3 |
| 18640044 | 10.1016/j.bmc.2008.06.047 | Substance-P receptor | 2 |
| 18640044 | 10.1016/j.bmc.2008.06.047 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine