Compound Detail
CHEMBL1649594
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Basic Information
| ChEMBL ID | CHEMBL1649594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVQRWPNLEMQCSX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
128.2
MW (Da)
1.71
ALogP
3
HBA
1
HBD
33.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 4.12 | 4.12 | 76000.0 | 1 |
| Lethal factor CHEMBL4372 | IC50 | 3.69 | 3.69 | 204000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 76000.0 | nM | 4.12 | Inhibition of human recombinant MMP2 after 30 mins | 21189019 |
| Lethal factor | IC50 | = | 204000.0 | nM | 3.69 | Inhibition of recombinant anthrax lethal factor after 30 mins by fluorescence as... | 21189019 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21189019 | 10.1021/jm101266s | 72 kDa type IV collagenase | 2 |
| 21189019 | 10.1021/jm101266s | Lethal factor | 2 |
| 21189019 | 10.1021/jm101266s | Neutrophil collagenase | 1 |
| 21189019 | 10.1021/jm101266s | Tyrosinase | 1 |
| 21189019 | 10.1021/jm101266s | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 21189019 | 10.1021/jm101266s | Interstitial collagenase | 1 |
| 21189019 | 10.1021/jm101266s | Stromelysin-1 | 1 |
| 21189019 | 10.1021/jm101266s | Matrix metalloproteinase-9 | 1 |
| 36105338 | 10.1021/acsmedchemlett.2c00256 | Glutaminyl-peptide cyclotransferase | 1 |
| 36325396 | 10.1039/d2md00175f | Macrophage metalloelastase | 1 |
| 36325396 | 10.1039/d2md00175f | Unchecked | 1 |
| 36325396 | 10.1039/d2md00175f | Polymerase acidic protein | 1 |
Data from ChEMBL 36 via Core Engine