Compound Detail
CHEMBL392368
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Basic Information
| ChEMBL ID | CHEMBL392368 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUTRELIDULYHSO-FPOVZHCZSA-N |
2
Targets
4
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
5.12
ALogP
3
HBA
2
HBD
33.3
PSA (Ų)
0.70
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.7
Ki 1 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 9.7 | 9.58 | 0.2 | 3 |
| Cytochrome P450 2D6 CHEMBL289 | Ki | 6.08 | 6.08 | 840.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 44.7 | mL.min-1.g-1 | Homo sapiens |
| CL | 44.7 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.2 | nM | 9.7 | Displacement of [3H]spiperone from NK1 receptor in human IM9 cells | 18640044 |
| Substance-P receptor | IC50 | = | 0.3 | nM | 9.52 | Antagonist activity at neurokinin 1 receptor | 17919904 |
| Substance-P receptor | IC50 | = | 0.3 | nM | 9.52 | Antagonist activity at neurokinin K1 receptor | 21413808 |
| Cytochrome P450 2D6 | Ki | = | 840.0 | nM | 6.08 | Binding affinity to human CYP2D6 using bufuralol as substrate | 18640044 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17919904 | 10.1016/j.bmcl.2007.09.053 | Liver microsomes | 2 |
| 18640044 | 10.1016/j.bmc.2008.06.047 | Cytochrome P450 2D6 | 2 |
| 18640044 | 10.1016/j.bmc.2008.06.047 | Mustela putorius furo | 2 |
| 17919904 | 10.1016/j.bmcl.2007.09.053 | Substance-P receptor | 1 |
| 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 |
| 21413808 | 10.1021/jm1013693 | Liver microsomes | 1 |
| 21413808 | 10.1021/jm1013693 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine