Compound Detail
CHEMBL5598922
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C=CC[C@H](Nc1cc(Cl)cc(NC(=O)OCc2ccccc2)c1)c1ccc(-c2nn[nH]n2)cc1
Basic Information
| ChEMBL ID | CHEMBL5598922 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAQRURUOSFJPMD-QHCPKHFHSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
474.9
MW (Da)
6.00
ALogP
6
HBA
3
HBD
104.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.25
EC50 1 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Zika virus CHEMBL4296612 | EC50 | 5.64 | 5.64 | 2264.0 | 1 |
| Genome polyprotein CHEMBL5980 | IC50 | 5.25 | 5.2133 | 5691.0 | 3 |
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 5.01 | 5.01 | 9658.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Zika virus | EC50 | = | 2264.0 | nM | 5.64 | Functional CPE-based assay to measure dose dependent changes in antiviral-drug i... | - |
| Genome polyprotein | IC50 | = | 5691.0 | nM | 5.25 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Genome polyprotein | IC50 | = | 5807.0 | nM | 5.24 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Genome polyprotein | IC50 | = | 7016.0 | nM | 5.15 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Nonstructural protein 3 | IC50 | = | 9658.0 | nM | 5.01 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5598561 | Nonstructural protein 3 | 3 |
| - | 10.6019/CHEMBL5604063 | Genome polyprotein | 3 |
| - | 10.6019/CHEMBL5661943 | Zika virus | 2 |
| - | 10.6019/CHEMBL5661943 | dengue virus type 2 | 2 |
| - | 10.6019/CHEMBL5661955 | ADMET | 2 |
| - | 10.6019/CHEMBL5604062 | Nonstructural protein 3 | 1 |
Data from ChEMBL 36 via Core Engine