Compound Detail
CHEMBL478392
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Basic Information
| ChEMBL ID | CHEMBL478392 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODEBBNRINYMIRX-ACIOBRDBSA-N |
3
Targets
3
Activities
2
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
4.63
ALogP
4
HBA
2
HBD
42.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.32
Ki 1 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Sodium channel protein type 2 subunit alpha CHEMBL3399 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.79 | 6.79 | 164.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 31.67 | mL.min-1.kg-1 | Canis lupus familiaris |
| T1/2 | 8.8 | hr | Rattus norvegicus |
| T1/2 | 3.8 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Ki | = | 0.2 | nM | 9.7 | Displacement of [3H]spiperone from NK1 receptor in human IM9 cells | 18640044 |
| Sodium channel protein type 2 subunit alpha | IC50 | = | 48.0 | nM | 7.32 | Displacement of [3H]batrachotoxinin from rat sodium channel type 2A subunit expr... | 18640044 |
| Unchecked | IC50 | = | 164.0 | nM | 6.79 | Displacement of [3H]desmethoxyverapamil from L-type calcium channel | 18640044 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18640044 | 10.1016/j.bmc.2008.06.047 | Cytochrome P450 2D6 | 3 |
| 18640044 | 10.1016/j.bmc.2008.06.047 | Substance-P receptor | 3 |
| 18640044 | 10.1016/j.bmc.2008.06.047 | Rattus norvegicus | 3 |
| 18640044 | 10.1016/j.bmc.2008.06.047 | Canis familiaris | 3 |
| 18640044 | 10.1016/j.bmc.2008.06.047 | Gerbillinae | 1 |
| 18640044 | 10.1016/j.bmc.2008.06.047 | Mustela putorius furo | 1 |
| 18640044 | 10.1016/j.bmc.2008.06.047 | Unchecked | 1 |
| 18640044 | 10.1016/j.bmc.2008.06.047 | Sodium channel protein type 2 subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine