Compound Detail
CHEMBL4741834
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Basic Information
| ChEMBL ID | CHEMBL4741834 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWCGMXOBKNVKQD-HWKANZROSA-N |
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
15
Publications
0
Known Names
Molecular Properties
369.2
MW (Da)
2.54
ALogP
4
HBA
1
HBD
77.9
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.55
Ki 1 meas. best 4.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK293 CHEMBL614818 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| Botulinum neurotoxin type A CHEMBL5192 | Ki | 4.37 | 4.37 | 43000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.95 | hr | - |
| T1/2 | 0.5 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK293 | IC50 | = | 28000.0 | nM | 4.55 | Cytotoxicity against human HEK293 cells assessed as reduction in cell viability ... | 34223161 |
| Botulinum neurotoxin type A | Ki | = | 43000.0 | nM | 4.37 | 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 | 2 |
| 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