Compound Detail
CHEMBL597792
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Basic Information
| ChEMBL ID | CHEMBL597792 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKOXESLXMLFVHE-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
5.11
ALogP
5
HBA
3
HBD
73.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 4.68 | 4.525 | 21000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Botulinum neurotoxin type A | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of Clostridium botulinum toxin BoNT/A light chain by FRET assay | 20155918 |
| Botulinum neurotoxin type A | IC50 | = | 43000.0 | nM | 4.37 | Inhibition of Clostridium botulinum toxin BoNT/A light chain by HPLC-based assay | 20155918 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20155918 | 10.1021/jm901852f | Botulinum neurotoxin type A | 2 |
| 20155918 | 10.1021/jm901852f | Lethal factor | 1 |
Data from ChEMBL 36 via Core Engine