Compound Detail
CHEMBL5604424
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NCc1cccc(NC(=O)C[C@H](NC(=O)OCc2ccccc2)c2ccc(OCc3ccccc3)c(Br)c2)c1
Basic Information
| ChEMBL ID | CHEMBL5604424 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWQUSMTYHGZSQB-NDEPHWFRSA-N |
4
Targets
19
Activities
2
Assay Types
4
PK Parameters
10
Publications
0
Known Names
Molecular Properties
588.5
MW (Da)
6.48
ALogP
5
HBA
3
HBD
102.7
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 18 meas. best 5.73
EC50 1 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Zika virus CHEMBL4296612 | EC50 | 5.77 | 5.77 | 1698.0 | 1 |
| Genome polyprotein CHEMBL5980 | IC50 | 5.73 | 5.44 | 1844.0 | 13 |
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 5.57 | 5.5375 | 2684.0 | 4 |
| NS3 CHEMBL5705861 | IC50 | 5.06 | 5.06 | 8651.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | mL.min-1.g-1 | Mus musculus |
| CL | 12.4 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 2.888 | hr | Mus musculus |
| T1/2 | 2.246 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5604063 | Genome polyprotein | 14 |
| - | 10.6019/CHEMBL5665440 | ADMET | 8 |
| - | 10.6019/CHEMBL5604062 | Nonstructural protein 3 | 4 |
| - | 10.6019/CHEMBL5606460 | Genome polyprotein | 2 |
| - | 10.6019/CHEMBL5661943 | Zika virus | 2 |
| - | 10.6019/CHEMBL5661943 | dengue virus type 2 | 2 |
| - | 10.6019/CHEMBL5661955 | ADMET | 2 |
| - | 10.6019/CHEMBL5674852 | ADMET | 2 |
| - | 10.6019/CHEMBL5604061 | NS3 | 1 |
| - | 10.6019/CHEMBL5674850 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine