Compound Detail
CHEMBL1232971
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Basic Information
| ChEMBL ID | CHEMBL1232971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPYUWBDOEMPXSK-ZZXKWVIFSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
197.6
MW (Da)
1.86
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.22
IC50 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 6000.0 | nM | 5.22 | Antiviral activity against HCV genotype 1b infected in human Huh7 cells after 3 ... | 25490700 |
| Botulinum neurotoxin type A | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of protease activity of Clostridium botulinum BoNT/A using SNAP-25 as... | 27543389 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25490700 | 10.1021/jm501330g | ADMET | 2 |
| 25490700 | 10.1021/jm501330g | Hepatitis C virus | 1 |
| 27543389 | 10.1016/j.bmc.2016.07.031 | Botulinum neurotoxin type A | 1 |
Data from ChEMBL 36 via Core Engine