Compound Detail
CHEMBL4469323
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C#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL4469323 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSYHIGOBFOALDE-YNMIPJKBSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
537.5
MW (Da)
0.29
ALogP
11
HBA
4
HBD
178.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NS5 CHEMBL4523952 | EC50 | 6.52 | 6.31 | 300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NS5 | EC50 | = | 300.0 | nM | 6.52 | Inhibition of RNA-dependent RNA polymerase in Zika virus PRVABC59/Human/2015/Pue... | 31549836 |
| NS5 | EC50 | = | 800.0 | nM | 6.1 | Inhibition of RNA-dependent RNA polymerase in Zika virus H/PAN/2016/BEI-259634 i... | 31549836 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31549836 | 10.1021/acs.jmedchem.9b00775 | NS5 | 2 |
| 31549836 | 10.1021/acs.jmedchem.9b00775 | NSC | 1 |
Data from ChEMBL 36 via Core Engine