Compound Detail
CHEMBL4741422
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Basic Information
| ChEMBL ID | CHEMBL4741422 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPIHYAVBZFQJFZ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
390.5
MW (Da)
5.06
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.52
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-dependent T-type calcium channel subunit alpha-1H CHEMBL1859 | IC50 | 4.72 | 4.72 | 19000.0 | 2 |
| Voltage-dependent N-type calcium channel subunit alpha-1B CHEMBL4478 | IC50 | 4.31 | 4.31 | 49000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.48 | hr | Rattus norvegicus |
| T1/2 | 1.483 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-dependent T-type calcium channel subunit alpha-1H | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of human T type calcium channel Cav3.2 expressed in HEK-293T cells as... | 32828422 |
| Voltage-dependent T-type calcium channel subunit alpha-1H | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of human recombinant Cav3.2 alpha1 subunit expressed in HEK293T cells... | 38516585 |
| Voltage-dependent N-type calcium channel subunit alpha-1B | IC50 | = | 49000.0 | nM | 4.31 | Inhibition of human N type calcium channel Cav2.2 endogenously expressed in SH-S... | 32828422 |
| Voltage-dependent N-type calcium channel subunit alpha-1B | IC50 | = | 49000.0 | nM | 4.31 | Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium in... | 38516585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38516585 | 10.1039/d3md00714f | ADMET | 3 |
| 32828422 | 10.1016/j.bmc.2020.115655 | Voltage-dependent N-type calcium channel subunit alpha-1B | 1 |
| 32828422 | 10.1016/j.bmc.2020.115655 | Voltage-dependent T-type calcium channel subunit alpha-1H | 1 |
| 32828422 | 10.1016/j.bmc.2020.115655 | ADMET | 1 |
| 38516585 | 10.1039/d3md00714f | Voltage-dependent N-type calcium channel subunit alpha-1B | 1 |
| 38516585 | 10.1039/d3md00714f | Voltage-dependent T-type calcium channel subunit alpha-1H | 1 |
| 38516585 | 10.1039/d3md00714f | COS-7 | 1 |
Data from ChEMBL 36 via Core Engine