Compound Detail
CHEMBL3950908
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COc1ccc(C(c2ccc3c(c2)OCO3)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL3950908 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGEXOFDNNCLSKK-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
534.7
MW (Da)
5.88
ALogP
5
HBA
0
HBD
51.2
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-dependent N-type calcium channel subunit alpha-1B CHEMBL5107 | IC50 | 6.27 | 6.21 | 533.0 | 2 |
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 | = | 533.0 | nM | 6.27 | Antagonist activity at rat alpha1B N-type Ca2+ channel expressed in HEK293 cells... | - |
| Voltage-dependent N-type calcium channel subunit alpha-1B | IC50 | = | 710.0 | nM | 6.15 | Antagonist activity at rat alpha1B N-type calcium channel expressed in HEK293 ce... | - |
Data from ChEMBL 36 via Core Engine