Compound Detail
CHEMBL4544053
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Basic Information
| ChEMBL ID | CHEMBL4544053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBKSUHAOHLMMNF-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
4.74
ALogP
2
HBA
4
HBD
99.7
PSA (Ų)
0.31
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.49
EC50 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Zika virus CHEMBL4296612 | EC50 | 5.3 | 5.3 | 4950.0 | 1 |
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 4.49 | 4.395 | 32520.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Zika virus | EC50 | = | 4950.0 | nM | 5.3 | Antiviral activity against Zika virus H/PF/2013 infected in human HuH7 cells ass... | 31344613 |
| Nonstructural protein 3 | IC50 | = | 32520.0 | nM | 4.49 | Inhibition of N-terminal unlinked Zika virus NS2B (45 to 96 residues) - NS3 (1 t... | 31344613 |
| Nonstructural protein 3 | IC50 | = | 49500.0 | nM | 4.3 | Inhibition of N-terminal linked Zika virus NS2B (45 to 96 residues) - NS3 (1 to ... | 31344613 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31344613 | 10.1016/j.ejmech.2019.07.007 | Nonstructural protein 3 | 2 |
| 31344613 | 10.1016/j.ejmech.2019.07.007 | Zika virus | 1 |
Data from ChEMBL 36 via Core Engine