Compound Detail
CHEMBL3634975
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CC(=O)NCCc1ccc(CN([C@H](C)C(=O)NO)S(=O)(=O)c2ccc(F)c(C)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL3634975 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QRMCULBECNPZNF-OAHLLOKOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
1.90
ALogP
5
HBA
3
HBD
115.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lethal factor CHEMBL4372 | IC50 | 5.5 | 5.135 | 3200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lethal factor | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift p... | 26492514 |
| Lethal factor | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay | 26492514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26492514 | 10.1021/acs.jmedchem.5b01446 | Lethal factor | 2 |
Data from ChEMBL 36 via Core Engine