Compound Detail
CHEMBL3311226
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O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(C(F)(F)F)cc2)cn1
Basic Information
| ChEMBL ID | CHEMBL3311226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJGQBRYSRQIYNV-FQEVSTJZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
497.4
MW (Da)
4.71
ALogP
6
HBA
1
HBD
76.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.27 | 4.27 | 54000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 54000.0 | nM | 4.27 | Inhibition of CYP3A4 in human hepatocytes using testosterone as substrate by HPL... | 24948565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24948565 | 10.1016/j.bmcl.2014.05.068 | Candida albicans | 1 |
| 24948565 | 10.1016/j.bmcl.2014.05.068 | Cytochrome P450 3A4 | 1 |
| 24948565 | 10.1016/j.bmcl.2014.05.068 | Trichophyton rubrum | 1 |
| 24948565 | 10.1016/j.bmcl.2014.05.068 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine