Compound Detail
CHEMBL4445397
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C[C@@H]1CN(c2c(Cl)cnc3cc(OCC4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
Basic Information
| ChEMBL ID | CHEMBL4445397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXBMGLJOJMGQLD-QAPCUYQASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
549.0
MW (Da)
4.79
ALogP
7
HBA
0
HBD
76.4
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase CHEMBL4523494 | IC50 | 9.66 | 9.66 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase | IC50 | = | 0.22 | nM | 9.66 | Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-... | - |
Data from ChEMBL 36 via Core Engine