Compound Detail
CHEMBL511893
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Basic Information
| ChEMBL ID | CHEMBL511893 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QZXSGNXXLPBXBJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
4.12
ALogP
8
HBA
2
HBD
124.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.23 | 5.23 | 5920.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A2 | IC50 | = | 5920.0 | nM | 5.23 | Inhibition of human recombinant CYP1A2 | 19341281 |
| Cytochrome P450 2D6 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of human recombinant CYP2D6 | 19341281 |
| Unchecked | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of voltage-gated sodium channel in Wistar rat forebrain synaptosomes ... | 19341281 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24480469 | 10.1016/j.bmcl.2014.01.015 | Soluble guanylate cyclase alpha1/beta1 complex | 2 |
| 19341281 | 10.1021/jm801180p | Cytochrome P450 1A2 | 1 |
| 19341281 | 10.1021/jm801180p | Cytochrome P450 2D6 | 1 |
| 19341281 | 10.1021/jm801180p | Unchecked | 1 |
| 19341281 | 10.1021/jm801180p | Hippocampus | 1 |
Data from ChEMBL 36 via Core Engine