Compound Detail
CHEMBL167448
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Basic Information
| ChEMBL ID | CHEMBL167448 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWSUYVHDYBVBRD-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
421.5
MW (Da)
4.33
ALogP
5
HBA
3
HBD
73.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 5.03 | 4.965 | 9400.0 | 2 |
| Lethal factor CHEMBL4372 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Botulinum neurotoxin type A | IC50 | = | 9400.0 | nM | 5.03 | Inhibition of Clostridium botulinum toxin BoNT/A light chain by HPLC-based assay | 20155918 |
| Botulinum neurotoxin type A | IC50 | = | 12500.0 | nM | 4.9 | Inhibition of Clostridium botulinum toxin BoNT/A light chain by FRET assay | 20155918 |
| Lethal factor | IC50 | = | 43000.0 | nM | 4.37 | Inhibition of Bacillus anthracis anthrax lethal factor by FRET assay | 20155918 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20155918 | 10.1021/jm901852f | Botulinum neurotoxin type A | 2 |
| 6157024 | 10.1021/jm00181a016 | Gag-Pol polyprotein | 1 |
| 20155918 | 10.1021/jm901852f | Lethal factor | 1 |
| 22082667 | 10.1016/j.bmc.2011.10.062 | Botulinum neurotoxin type A | 1 |
| 34060847 | 10.1021/acs.jmedchem.1c00154 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine