Compound Detail
CHEMBL1801206
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Basic Information
| ChEMBL ID | CHEMBL1801206 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNDRZULXNGGEMB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
337.4
MW (Da)
3.43
ALogP
6
HBA
0
HBD
56.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-dependent calcium channel subunit alpha-2/delta-1 CHEMBL1919 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Voltage-dependent calcium channel subunit alpha-2/delta-2 CHEMBL3896 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.5 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 84.0 | 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 | = | 2.0 | nM | 8.7 | Binding affinity at voltage-gated calcium channel subunit alpha2delta1 | 20566291 |
| Voltage-dependent calcium channel subunit alpha-2/delta-2 | IC50 | = | 22.0 | nM | 7.66 | 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 | ADMET | 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