Compound Detail
CHEMBL4279221
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CC(C)S(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4279221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNDGUVPQWKERKM-ONEGZZNKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
485.1
MW (Da)
4.62
ALogP
5
HBA
0
HBD
58.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| Steroid 21-hydroxylase CHEMBL2759 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 38.0 | nM | 7.42 | Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells ... | - |
| Steroid 21-hydroxylase | IC50 | = | 85.0 | nM | 7.07 | Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells ... | - |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 240.0 | nM | 6.62 | Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cell... | - |
Data from ChEMBL 36 via Core Engine