Compound Detail
CHEMBL378552
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Basic Information
| ChEMBL ID | CHEMBL378552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZEQVXBVQNCEPOJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
209.3
MW (Da)
1.04
ALogP
4
HBA
2
HBD
80.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-dependent calcium channel alpha2delta subunit CHEMBL3985 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Voltage-dependent calcium channel subunit alpha-2/delta-1 CHEMBL3420 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5200.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 10.6 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 85.0 | % | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-dependent calcium channel alpha2delta subunit | IC50 | = | 100.0 | nM | 7.0 | Displacement of [3H]gabapentin from alpha-2delta calcium channel in pig brain me... | 15946842 |
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Displacement of [3H]gabapentin from alpha2-delta calcium channel in pig brain | 17489571 |
| Voltage-dependent calcium channel subunit alpha-2/delta-1 | IC50 | = | 5700.0 | nM | 5.24 | Inhibition of potassium-evoked [3H]norepinephrine release from rat neocortex | 15946842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15946842 | 10.1016/j.bmcl.2005.05.016 | Rattus norvegicus | 5 |
| 15946842 | 10.1016/j.bmcl.2005.05.016 | Voltage-dependent calcium channel subunit alpha-2/delta-1 | 2 |
| 15946842 | 10.1016/j.bmcl.2005.05.016 | Voltage-dependent calcium channel alpha2delta subunit | 1 |
| 17489571 | 10.1021/jm060650z | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine