Compound Detail
CHEMBL4284316
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O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4284316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGWLOBUZYSQBTI-IGQBSVTCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
727.6
MW (Da)
6.08
ALogP
9
HBA
0
HBD
95.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 7.0 | 7.0 | 101.0 | 1 |
| Steroid 21-hydroxylase CHEMBL2759 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 13.0 | nM | 7.89 | Inhibition of recombinant CYP11 (unknown origin) expressed in human AD293 cells ... | - |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 101.0 | nM | 7.0 | Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells ... | - |
| Steroid 21-hydroxylase | IC50 | = | 170.0 | nM | 6.77 | Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells ... | - |
Data from ChEMBL 36 via Core Engine