Compound Detail
CHEMBL5564518
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CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1C(=O)c1cc2cc(CN3CCN(Cc4ccc5oc(C(=O)c6cn(-c7ccc([N+](=O)[O-])cc7)nc6C(=O)OCC)cc5c4)CC3)ccc2o1
Basic Information
| ChEMBL ID | CHEMBL5564518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FNRYPPJHXWJGIR-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
920.9
MW (Da)
7.50
ALogP
18
HBA
0
HBD
241.4
PSA (Ų)
0.04
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Streptococcus mutans CHEMBL612426 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Streptococcus mutans | IC50 | = | 5800.0 | nM | 5.24 | Antibiofilm activity against Streptococcus mutans ATCC 25175 assessed as inhibit... | 37866335 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37866335 | 10.1016/j.ejmech.2023.115867 | Streptococcus mutans | 1 |
Data from ChEMBL 36 via Core Engine