Compound Detail
CHEMBL511602
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COc1ccc(S(=O)(=O)n2nc(-c3nc(CNC(=O)OC(C)(C)C)no3)c3ccccc32)cc1OC
Basic Information
| ChEMBL ID | CHEMBL511602 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXBLVUHHUMOQPP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
515.5
MW (Da)
3.37
ALogP
11
HBA
1
HBD
147.7
PSA (Ų)
0.39
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of voltage-gated sodium channel in Wistar rat forebrain synaptosomes ... | 19341281 |
| Cytochrome P450 2D6 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of human recombinant CYP2D6 | 19341281 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19341281 | 10.1021/jm801180p | Unchecked | 1 |
| 19341281 | 10.1021/jm801180p | Hippocampus | 1 |
| 19341281 | 10.1021/jm801180p | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine