Compound Detail
CHEMBL4212039
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Basic Information
| ChEMBL ID | CHEMBL4212039 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INSJIVSXEZBVFI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
366.4
MW (Da)
3.87
ALogP
3
HBA
2
HBD
62.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-dependent T-type calcium channel subunit alpha-1G CHEMBL4641 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Voltage-dependent T-type calcium channel subunit alpha-1I CHEMBL5558 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Voltage-dependent T-type calcium channel subunit alpha-1H CHEMBL1859 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-dependent T-type calcium channel subunit alpha-1I | IC50 | = | 1.9 | nM | 8.72 | Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells asse... | 29116786 |
| Voltage-dependent T-type calcium channel subunit alpha-1G | IC50 | = | 1.9 | nM | 8.72 | Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells asse... | 29116786 |
| Voltage-dependent T-type calcium channel subunit alpha-1H | IC50 | = | 5.3 | nM | 8.28 | Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells asse... | 29116786 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29116786 | 10.1021/acs.jmedchem.7b01236 | No relevant target | 2 |
| 29116786 | 10.1021/acs.jmedchem.7b01236 | ADMET | 2 |
| 29116786 | 10.1021/acs.jmedchem.7b01236 | Voltage-dependent T-type calcium channel subunit alpha-1H | 1 |
| 29116786 | 10.1021/acs.jmedchem.7b01236 | Voltage-dependent T-type calcium channel subunit alpha-1I | 1 |
| 29116786 | 10.1021/acs.jmedchem.7b01236 | Voltage-dependent T-type calcium channel subunit alpha-1G | 1 |
Data from ChEMBL 36 via Core Engine