Compound Detail
CHEMBL3112883
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Basic Information
| ChEMBL ID | CHEMBL3112883 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPLKKGFSUQUXNI-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
388.9
MW (Da)
5.11
ALogP
3
HBA
2
HBD
62.2
PSA (Ų)
0.51
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Botulinum neurotoxin type A | IC50 | = | 800.0 | nM | 6.1 | Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli asse... | 24387280 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24387280 | 10.1021/jm4012164 | Botulinum neurotoxin type A | 1 |
Data from ChEMBL 36 via Core Engine