Compound Detail
CHEMBL4779141
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Basic Information
| ChEMBL ID | CHEMBL4779141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UONDFONGDQMYME-SOFGYWHQSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
15
Publications
0
Known Names
Molecular Properties
344.2
MW (Da)
4.18
ALogP
3
HBA
1
HBD
53.1
PSA (Ų)
0.25
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Botulinum neurotoxin type A CHEMBL5192 | Ki | 4.59 | 4.59 | 25400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 9.633 | hr | - |
| T1/2 | 11.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Botulinum neurotoxin type A | Ki | = | 25400.0 | nM | 4.59 | Inhibition of Clostridium botulinum BoNT/A light chain assessed as inhibition co... | 35450355 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34223161 | 10.1039/d1md00089f | Botulinum neurotoxin type A | 7 |
| 34223161 | 10.1039/d1md00089f | ADMET | 3 |
| 34223161 | 10.1039/d1md00089f | Unchecked | 1 |
| 34223161 | 10.1039/d1md00089f | No relevant target | 1 |
| 34223161 | 10.1039/d1md00089f | Interstitial collagenase | 1 |
| 34223161 | 10.1039/d1md00089f | 72 kDa type IV collagenase | 1 |
| 34223161 | 10.1039/d1md00089f | Stromelysin-1 | 1 |
| 34223161 | 10.1039/d1md00089f | Matrilysin | 1 |
| 34223161 | 10.1039/d1md00089f | Neutrophil collagenase | 1 |
| 34223161 | 10.1039/d1md00089f | Macrophage metalloelastase | 1 |
| 34223161 | 10.1039/d1md00089f | Collagenase 3 | 1 |
| 34223161 | 10.1039/d1md00089f | Matrix metalloproteinase-14 | 1 |
| 34223161 | 10.1039/d1md00089f | Matrix metalloproteinase-19 | 1 |
| 34223161 | 10.1039/d1md00089f | HEK293 | 1 |
| 35450355 | 10.1021/acsmedchemlett.2c00028 | Botulinum neurotoxin type A | 1 |
Data from ChEMBL 36 via Core Engine