Compound Detail
CHEMBL5598703
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C=CC[C@H](Nc1ccc(-c2nn[nH]n2)cc1)c1cc(Cl)cc(NC(=O)OCc2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL5598703 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMQLYCJVSYRDFV-QHCPKHFHSA-N |
4
Targets
6
Activities
2
Assay Types
2
PK Parameters
9
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 5.27
EC50 2 meas. best 5.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dengue virus type 2 CHEMBL613966 | EC50 | 5.74 | 5.74 | 1840.0 | 1 |
| Genome polyprotein CHEMBL5980 | IC50 | 5.27 | 5.2367 | 5408.0 | 3 |
| Nonstructural protein 3 CHEMBL4523954 | IC50 | 4.95 | 4.95 | 11285.0 | 1 |
| Zika virus CHEMBL4296612 | EC50 | 4.86 | 4.86 | 13739.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.05 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 2.769 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| dengue virus type 2 | EC50 | = | 1840.0 | nM | 5.74 | Functional assay to measure dose dependent changes in antiviral-drug inhibitory ... | - |
| Genome polyprotein | IC50 | = | 5408.0 | nM | 5.27 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Genome polyprotein | IC50 | = | 5489.0 | nM | 5.26 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Genome polyprotein | IC50 | = | 6596.0 | nM | 5.18 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Nonstructural protein 3 | IC50 | = | 11285.0 | nM | 4.95 | Functional biochemical assay to identify treatments for viral infectious disease... | - |
| Zika virus | EC50 | = | 13739.0 | nM | 4.86 | Functional CPE-based assay to measure dose dependent changes in antiviral-drug i... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5665440 | ADMET | 4 |
| - | 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/CHEMBL5674852 | ADMET | 2 |
| - | 10.6019/CHEMBL5604062 | Nonstructural protein 3 | 1 |
| - | 10.6019/CHEMBL5674854 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine