Compound Detail
CHEMBL4288319
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Basic Information
| ChEMBL ID | CHEMBL4288319 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCQLLKXWSFUGPP-UHFFFAOYSA-N |
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
508.3
MW (Da)
5.43
ALogP
5
HBA
1
HBD
81.7
PSA (Ų)
0.48
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.6
IC50 2 meas. best 6.22
Kd 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 5 CHEMBL4295629 | Ki | 6.6 | 5.8925 | 251.9 | 4 |
| Nonstructural protein 5 CHEMBL4295629 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Nonstructural protein 5 CHEMBL4295629 | Kd | 5.96 | 5.96 | 1100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.74 | 4.74 | 18400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 5 | Ki | = | 251.9 | nM | 6.6 | Mixed type inhibition of DENV3 NS5 RdRp using increasing concentration of GTP as... | 29137867 |
| Nonstructural protein 5 | IC50 | = | 600.0 | nM | 6.22 | Inhibition of DENV3 NS5 RdRp using ss-RNA PolyC as template and GTP as substrate... | 29137867 |
| Nonstructural protein 5 | Kd | = | 1100.0 | nM | 5.96 | Binding affinity to DENV3 NT-647-NHS labeled NS5 RdRp after 1 hr by microscale t... | 29137867 |
| Nonstructural protein 5 | Ki | = | 1541.0 | nM | 5.81 | Mixed type inhibition of DENV3 NS5 RdRp using increasing concentration of ss-RNA... | 29137867 |
| Nonstructural protein 5 | Ki | = | 1582.8 | nM | 5.8 | Mixed type inhibition of DENV3 NS5 RdRp using increasing concentration of GTP as... | 29137867 |
| Nonstructural protein 5 | Ki | = | 4333.1 | nM | 5.36 | Mixed type inhibition of DENV3 NS5 RdRp using increasing concentration of ss-RNA... | 29137867 |
| Unchecked | IC50 | = | 18400.0 | nM | 4.74 | Inhibition of DENV-2 NS5 polymerase incubated for 1 hr measured by fluorescence ... | 36965228 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29137867 | 10.1016/j.ejmech.2017.10.064 | Nonstructural protein 5 | 12 |
| 29137867 | 10.1016/j.ejmech.2017.10.064 | dengue virus type 2 | 1 |
| 29137867 | 10.1016/j.ejmech.2017.10.064 | dengue virus type 3 | 1 |
| 29137867 | 10.1016/j.ejmech.2017.10.064 | West Nile virus | 1 |
| 29137867 | 10.1016/j.ejmech.2017.10.064 | Zika virus | 1 |
| 29137867 | 10.1016/j.ejmech.2017.10.064 | Vero C1008 | 1 |
| 29137867 | 10.1016/j.ejmech.2017.10.064 | No relevant target | 1 |
| 36965228 | 10.1016/j.ejmech.2023.115283 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine