Compound Detail
CHEMBL1551597
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CC(C)[C@H]1c2ccc(F)cc2CC[C@@]1(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1
Basic Information
| ChEMBL ID | CHEMBL1551597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHHVPDKNKPNKHY-JDXGNMNLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
6.03
ALogP
4
HBA
1
HBD
58.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-dependent N-type calcium channel subunit alpha-1B CHEMBL4478 | IC50 | 4.61 | 4.61 | 24300.0 | 1 |
| Voltage-dependent T-type calcium channel subunit alpha-1H CHEMBL1859 | IC50 | 4.51 | 4.51 | 30900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-dependent N-type calcium channel subunit alpha-1B | IC50 | = | 24300.0 | nM | 4.61 | Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium in... | 38516585 |
| Voltage-dependent T-type calcium channel subunit alpha-1H | IC50 | = | 30900.0 | nM | 4.51 | Inhibition of human recombinant Cav3.2 alpha1 subunit expressed in HEK293T cells... | 38516585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine