Compound Detail
CHEMBL407034
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Basic Information
| ChEMBL ID | CHEMBL407034 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLMOTUCGPJDWCT-KQQUZDAGSA-N |
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
4.63
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 4.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.88 | 4.88 | 13200.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.52 | 4.52 | 30400.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.39 | 4.39 | 40300.0 | 1 |
| Cytochrome P450 2B6 CHEMBL4729 | IC50 | 4.35 | 4.35 | 44800.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.2 | 4.2 | 62800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2D6 | IC50 | = | 13200.0 | nM | 4.88 | Inhibition of human recombinant CYP2D6 | 18249473 |
| Cytochrome P450 1A2 | IC50 | = | 30400.0 | nM | 4.52 | Inhibition of human recombinant CYP1A2 | 18249473 |
| Cytochrome P450 3A4 | IC50 | = | 40300.0 | nM | 4.39 | Inhibition of human recombinant CYP3A4 | 18249473 |
| Cytochrome P450 2B6 | IC50 | = | 44800.0 | nM | 4.35 | Inhibition of human recombinant CYP2B6 | 18249473 |
| Cytochrome P450 2C9 | IC50 | = | 62800.0 | nM | 4.2 | Inhibition of human recombinant CYP2C9 | 18249473 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18348515 | 10.1021/jm701595q | U-937 | 3 |
| 18249473 | 10.1016/j.ejmech.2007.10.034 | Cytochrome P450 1A2 | 3 |
| 18249473 | 10.1016/j.ejmech.2007.10.034 | Cytochrome P450 3A4 | 3 |
| 18249473 | 10.1016/j.ejmech.2007.10.034 | Cytochrome P450 2C9 | 3 |
| 18249473 | 10.1016/j.ejmech.2007.10.034 | Cytochrome P450 2D6 | 3 |
| 18249473 | 10.1016/j.ejmech.2007.10.034 | Cytochrome P450 2B6 | 3 |
| 18348515 | 10.1021/jm701595q | RmtA | 1 |
| 18249473 | 10.1016/j.ejmech.2007.10.034 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine