Compound Detail
CHEMBL4287787
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O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL4287787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTSNYWQTWZNAQP-SNAWJCMRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
564.1
MW (Da)
5.17
ALogP
7
HBA
0
HBD
101.6
PSA (Ų)
0.17
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Steroid 21-hydroxylase CHEMBL2759 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 4.0 | nM | 8.4 | Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cell... | - |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 9.0 | nM | 8.05 | Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells ... | - |
| Steroid 21-hydroxylase | IC50 | = | 160.0 | nM | 6.8 | Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells ... | - |
Data from ChEMBL 36 via Core Engine