Compound Detail
CHEMBL4563511
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O=[N+]([O-])c1cccc(CN(c2ccc([N+](=O)[O-])c(-c3ccccc3)c2)n2cnnc2)c1
Basic Information
| ChEMBL ID | CHEMBL4563511 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPUHMNRARBRKSR-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
416.4
MW (Da)
4.23
ALogP
8
HBA
0
HBD
120.2
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 7.71 | 7.71 | 19.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 19.66 | nM | 7.71 | Inhibition of recombinant human aromatase using 7-methoxy-trifluoromethylcoumari... | 27567077 |
| Aromatase | IC50 | = | 19.68 | nM | 7.71 | Inhibition of recombinant human aromatase using 7-methoxy-trifluoromethylcoumari... | 27567077 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27567077 | 10.1016/j.bmc.2016.08.014 | Aromatase | 2 |
Data from ChEMBL 36 via Core Engine