Compound Detail
CHEMBL466917
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Basic Information
| ChEMBL ID | CHEMBL466917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNMKCPCRZMOAKU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
319.4
MW (Da)
2.90
ALogP
6
HBA
1
HBD
82.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 7.08 | 7.08 | 84.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.4 | 5.4 | 3960.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A2 | IC50 | = | 84.0 | nM | 7.08 | Inhibition of human recombinant CYP1A2 | 19341281 |
| Cytochrome P450 2D6 | IC50 | = | 3960.0 | nM | 5.4 | Inhibition of human recombinant CYP2D6 | 19341281 |
| Unchecked | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of voltage-gated sodium channel in Wistar rat forebrain synaptosomes ... | 19341281 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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