Compound Detail
CHEMBL1933873
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Basic Information
| ChEMBL ID | CHEMBL1933873 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXLDVRUODWXMQC-XMHGGMMESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
321.4
MW (Da)
5.29
ALogP
2
HBA
1
HBD
52.5
PSA (Ų)
0.52
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 4.07 | 4.07 | 86000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Botulinum neurotoxin type A | IC50 | = | 86000.0 | nM | 4.07 | Inhibition of Clostridium botulinum BoNT/A light chain-mediated SNAP-25 substrat... | 22082667 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22082667 | 10.1016/j.bmc.2011.10.062 | Botulinum neurotoxin type A | 1 |
| 22082667 | 10.1016/j.bmc.2011.10.062 | Lethal factor | 1 |
| 25847768 | 10.1016/j.ejmech.2015.03.050 | Human immunodeficiency virus 1 | 1 |
| 25847768 | 10.1016/j.ejmech.2015.03.050 | Unchecked | 1 |
| 25847768 | 10.1016/j.ejmech.2015.03.050 | H9 | 1 |
Data from ChEMBL 36 via Core Engine