Compound Detail
CHEMBL1801186
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Basic Information
| ChEMBL ID | CHEMBL1801186 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOXMEVDONXENBC-CQSZACIVSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
355.4
MW (Da)
3.38
ALogP
6
HBA
0
HBD
56.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-dependent calcium channel subunit alpha-2/delta-1 CHEMBL1919 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Voltage-dependent calcium channel subunit alpha-2/delta-2 CHEMBL3896 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.4 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 56.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-dependent calcium channel subunit alpha-2/delta-1 | IC50 | = | 3.0 | nM | 8.52 | Binding affinity at voltage-gated calcium channel subunit alpha2delta1 | 20566291 |
| Voltage-dependent calcium channel subunit alpha-2/delta-2 | IC50 | = | 85.0 | nM | 7.07 | Binding affinity at voltage-gated calcium channel subunit alpha2delta2 | 20566291 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20566291 | 10.1016/j.bmcl.2010.05.026 | Liver microsomes | 1 |
| 20566291 | 10.1016/j.bmcl.2010.05.026 | Rattus norvegicus | 1 |
| 20566291 | 10.1016/j.bmcl.2010.05.026 | Voltage-dependent calcium channel subunit alpha-2/delta-1 | 1 |
| 20566291 | 10.1016/j.bmcl.2010.05.026 | Voltage-dependent calcium channel subunit alpha-2/delta-2 | 1 |
Data from ChEMBL 36 via Core Engine