Compound Detail
CHEMBL1945166
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Basic Information
| ChEMBL ID | CHEMBL1945166 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQXDDYGFBJHSFV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
361.8
MW (Da)
5.19
ALogP
4
HBA
2
HBD
58.0
PSA (Ų)
0.52
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Botulinum neurotoxin type A CHEMBL5344 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Botulinum neurotoxin type A | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of Clostridium botulinum Hall BoNT/A light chain using SNAP-25 (187 t... | 22102940 |
| Botulinum neurotoxin type A | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of protease activity of recombinant full length Clostridium botulinum... | 28043798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22102940 | 10.1021/ml200028z | Botulinum neurotoxin type A | 8 |
| 28043798 | 10.1016/j.bmcl.2016.11.019 | Botulinum neurotoxin type A | 2 |
Data from ChEMBL 36 via Core Engine