Compound Detail
CHEMBL3891844
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COc1ccccc1-n1nc(OC2CC(C)(C)[S+]([O-])C(C)(C)C2)cc1-c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL3891844 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQCHOVDIAHVBMQ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
473.0
MW (Da)
6.05
ALogP
5
HBA
0
HBD
59.3
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-gated calcium channel CHEMBL2363032 | IC50 | 8.82 | 8.695 | 1.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated calcium channel | IC50 | = | 1.5 | nM | 8.82 | Functional Drug Screening System (FDSS): Calcium mobilization responses to KCl d... | - |
| Voltage-gated calcium channel | IC50 | = | 2.7 | nM | 8.57 | Functional Drug Screening System (FDSS): Calcium mobilization responses to KCl d... | - |
Data from ChEMBL 36 via Core Engine