Compound Detail
CHEMBL4174637
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O=[N+]([O-])c1ccc(C(c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(Br)cc2)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(Br)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4174637 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYGHUQICKJSOQB-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
891.7
MW (Da)
8.30
ALogP
6
HBA
4
HBD
167.1
PSA (Ų)
0.06
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester... | 29137864 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29137864 | 10.1016/j.ejmech.2017.10.057 | Unchecked | 1 |
| 29137864 | 10.1016/j.ejmech.2017.10.057 | Vero | 1 |
| 29137864 | 10.1016/j.ejmech.2017.10.057 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine