Compound Detail
CHEMBL215449
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O=C(O)c1cccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(-c4ccc(Br)cc4C(=O)O)o3)C2=O)c1
Basic Information
| ChEMBL ID | CHEMBL215449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDPPDRJSGHLYJL-YVLHZVERSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
549.3
MW (Da)
5.45
ALogP
5
HBA
2
HBD
120.4
PSA (Ų)
0.41
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.77
Ki 2 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lethal factor CHEMBL4372 | Ki | 5.8 | 5.71 | 1600.0 | 2 |
| Lethal factor CHEMBL4372 | IC50 | 5.77 | 5.76 | 1700.0 | 2 |
| Cathepsin B CHEMBL4072 | IC50 | 4.49 | 4.49 | 32100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lethal factor | Ki | = | 1600.0 | nM | 5.8 | Binding affinity to Anthrax lethal factor | 16913712 |
| Lethal factor | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of Anthrax lethal factor activity by microplate assay | 16913712 |
| Lethal factor | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of Anthrax lethal factor activity by HPLC assay | 16913712 |
| Lethal factor | Ki | = | 2400.0 | nM | 5.62 | Binding affinity to Anthrax lethal factor-substrate complex | 16913712 |
| Cathepsin B | IC50 | = | 32100.0 | nM | 4.49 | Inhibition of human cathepsin B | 16913712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16913712 | 10.1021/jm0605132 | Lethal factor | 4 |
| 16913712 | 10.1021/jm0605132 | Neutrophil elastase | 1 |
| 16913712 | 10.1021/jm0605132 | Matrix metalloproteinase-9 | 1 |
| 16913712 | 10.1021/jm0605132 | Plasma kallikrein | 1 |
| 16913712 | 10.1021/jm0605132 | Chymotrypsinogen B | 1 |
| 16913712 | 10.1021/jm0605132 | Aminopeptidase N | 1 |
| 16913712 | 10.1021/jm0605132 | Cathepsin B | 1 |
Data from ChEMBL 36 via Core Engine