Compound Detail
CHEMBL469916
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Basic Information
| ChEMBL ID | CHEMBL469916 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDHFWHRGVDRJIK-IRXDYDNUSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
2.44
ALogP
7
HBA
2
HBD
86.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.1
Ki 1 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | Ki | 7.27 | 7.27 | 54.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | Ki | = | 54.0 | nM | 7.27 | Mechanism based inhibition of human cytochrome P450 3A4 measured by (14C)formald... | 16248836 |
| Cytochrome P450 3A4 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde form... | 15679319 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16248836 | 10.2174/138920005774330639 | Cytochrome P450 3A4 | 2 |
| 15679319 | 10.1021/np0401765 | Cytochrome P450 3A4 | 1 |
| 15679319 | 10.1021/np0401765 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine