Compound Detail
CHEMBL550485
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Basic Information
| ChEMBL ID | CHEMBL550485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FWRRPLFTTHLPDY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
4.59
ALogP
8
HBA
4
HBD
98.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
| Genome polyprotein CHEMBL5419 | IC50 | 4.61 | 4.61 | 24500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 8900.0 | nM | 5.05 | Inhibition of DENV2 NS2B-NS3 protease expressed in Escherichia coli BL21 (DE3) u... | 27092412 |
| Genome polyprotein | IC50 | = | 24500.0 | nM | 4.61 | Inhibition of WNV NS2B-NS3 protease | 19572550 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19572550 | 10.1021/jm900448m | Genome polyprotein | 1 |
| 27092412 | 10.1016/j.ejmech.2016.04.008 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine