Compound Detail
CHEMBL513351
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 | CHEMBL513351 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRVMNKWTNJEKFJ-XHRKEWCOSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
4.94
ALogP
3
HBA
2
HBD
33.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.16
IC50 1 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | Ki | 7.16 | 7.16 | 70.0 | 1 |
| Liver microsomes CHEMBL613373 | Ki | 6.0 | 6.0 | 1000.0 | 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 |
| Cytochrome P450 2D6 | Ki | = | 70.0 | nM | 7.16 | Binding affinity to human CYP2D6 using bufuralol as substrate | 18640044 |
| Liver microsomes | Ki | = | 1000.0 | nM | 6.0 | Metabolic stability in human liver microsome assessed as ratio of half life betw... | 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 | Liver microsomes | 2 |
| 18640044 | 10.1016/j.bmc.2008.06.047 | Substance-P receptor | 1 |
| 18640044 | 10.1016/j.bmc.2008.06.047 | Gerbillinae | 1 |
Data from ChEMBL 36 via Core Engine