Compound Detail
CHEMBL4279441
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N#Cc1cccc(S(=O)(=O)N2CCN(c3ccc(CO[C@H]4CO[C@](Cn5ccnc5)(c5ccc(Cl)cc5Cl)OC4)cc3)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL4279441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRZQPMDZXRLQAF-UKPNQBOSSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
668.6
MW (Da)
5.06
ALogP
9
HBA
0
HBD
109.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| Steroid 21-hydroxylase CHEMBL2759 | IC50 | 6.38 | 6.38 | 415.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 37.0 | nM | 7.43 | Inhibition of recombinant CYP11 (unknown origin) expressed in human AD293 cells ... | - |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 75.0 | nM | 7.12 | Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells ... | - |
| Steroid 21-hydroxylase | IC50 | = | 415.0 | nM | 6.38 | Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells ... | - |
Data from ChEMBL 36 via Core Engine