Compound Detail
CHEMBL4172837
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O=[N+]([O-])c1ccc(S(=O)(=O)NCCc2c(C(c3ccccc3O)c3[nH]c4ccccc4c3CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[nH]c3ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL4172837 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYWFJNSLZHUOSD-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
794.9
MW (Da)
6.39
ALogP
9
HBA
5
HBD
230.4
PSA (Ų)
0.06
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 2800.0 | nM | 5.55 | 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 | Vero | 1 |
| 29137864 | 10.1016/j.ejmech.2017.10.057 | Aromatase | 1 |
| 29137864 | 10.1016/j.ejmech.2017.10.057 | Unchecked | 1 |
| 31536895 | 10.1016/j.ejmech.2019.111691 | MOLT-3 | 1 |
Data from ChEMBL 36 via Core Engine