Compound Detail
CHEMBL1554784
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O=C(NCc1cccc(C(F)(F)F)c1)c1cccc2c1C(=O)c1ccc(N3CCC(Cc4ccccc4)CC3)cc1S2(=O)=O
Basic Information
| ChEMBL ID | CHEMBL1554784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRIAYMHIJAXFSE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
618.7
MW (Da)
6.47
ALogP
5
HBA
1
HBD
83.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta Lactamase CHEMBL1293246 | IC50 | 5.54 | 5.54 | 2919.0 | 1 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 5.49 | 5.49 | 3213.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta Lactamase | IC50 | = | 2919.0 | nM | 5.54 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... | - |
| Toll-like receptor 9 | IC50 | = | 3213.0 | nM | 5.49 | PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... | - |
Data from ChEMBL 36 via Core Engine