Compound Detail
CHEMBL4439561
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=[N+]([O-])c1cccc(S(=O)(=O)NCc2cccc(CNS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2)c1
Basic Information
| ChEMBL ID | CHEMBL4439561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOIHJDPBVXATHU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
506.5
MW (Da)
2.46
ALogP
8
HBA
2
HBD
178.6
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 5.56 | 5.56 | 2750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 2750.0 | nM | 5.56 | Inhibition of recombinant human aromatase expressed in baculovirus infected inse... | 31416738 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31416738 | 10.1016/j.bmc.2019.08.001 | Aromatase | 2 |
| 31416738 | 10.1016/j.bmc.2019.08.001 | T47D | 1 |
| 31416738 | 10.1016/j.bmc.2019.08.001 | MRC5 | 1 |
| 31416738 | 10.1016/j.bmc.2019.08.001 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine