Compound Detail
CHEMBL4063185
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OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(OCC(F)F)cc2)cn1
Basic Information
| ChEMBL ID | CHEMBL4063185 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWWVRKYLNMYBAN-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
533.4
MW (Da)
4.07
ALogP
7
HBA
1
HBD
86.0
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 60000.0 | nM | 4.22 | Inhibition of CYP3A4 in human hepatocyte microsomes using testosterone substrate... | 28651982 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28651982 | 10.1016/j.bmcl.2017.06.037 | Lanosterol 14-alpha demethylase | 2 |
| 28651982 | 10.1016/j.bmcl.2017.06.037 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine