Compound Detail
CHEMBL4286077
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O=S(=O)(CCCCl)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4286077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEEQSJMIBJVSRU-NSCUHMNNSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
519.5
MW (Da)
4.84
ALogP
5
HBA
0
HBD
58.4
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
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 | 7.51 | 7.51 | 31.0 | 1 |
| Steroid 21-hydroxylase CHEMBL2759 | IC50 | 5.54 | 5.54 | 2870.0 | 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 CYP11B1 (unknown origin) expressed in human AD293 cell... | - |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 31.0 | nM | 7.51 | Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells ... | - |
| Steroid 21-hydroxylase | IC50 | = | 2870.0 | nM | 5.54 | Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells ... | - |
Data from ChEMBL 36 via Core Engine