Compound Detail
CHEMBL4088430
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O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]2(F)Cl)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4088430 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHZJHRBEIVLNRD-FJGDRVTGSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
-0.96
ALogP
11
HBA
6
HBD
244.1
PSA (Ų)
0.18
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RNA-directed RNA polymerase CHEMBL4296320 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.26 | 5.1075 | 5500.0 | 4 |
| DNA polymerase alpha catalytic subunit CHEMBL1828 | IC50 | 4.7 | 4.7 | 20200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RNA-directed RNA polymerase | IC50 | = | 300.0 | nM | 6.52 | Inhibition of HCV NS5B RNA-dependent RNA polymerase activity assessed as reducti... | 30951311 |
| Unchecked | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of C-terminal His-tagged HCV genotype 1b NS5Bdelta21 expressed in Esc... | 28595015 |
| Unchecked | IC50 | = | 6100.0 | nM | 5.21 | Inhibition of wild type HCV genotype 2a NS5B | 28595015 |
| Unchecked | IC50 | = | 8600.0 | nM | 5.07 | Inhibition of wild type HCV genotype 4a NS5B | 28595015 |
| Unchecked | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of HCV genotype 1b NS5B S96T mutant | 28595015 |
| DNA polymerase alpha catalytic subunit | IC50 | = | 20200.0 | nM | 4.7 | Inhibition of human DNA polymerase alpha using 5' end radiolabeled 24nt DNA/48nt... | 28595015 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28595015 | 10.1021/acs.jmedchem.7b00067 | Unchecked | 9 |
| 28595015 | 10.1021/acs.jmedchem.7b00067 | DNA-directed RNA polymerase, mitochondrial | 1 |
| 28595015 | 10.1021/acs.jmedchem.7b00067 | DNA polymerase alpha catalytic subunit | 1 |
| 28595015 | 10.1021/acs.jmedchem.7b00067 | DNA polymerase beta | 1 |
| 30951311 | 10.1021/acs.jmedchem.9b00143 | DNA polymerase alpha catalytic subunit | 1 |
| 30951311 | 10.1021/acs.jmedchem.9b00143 | RNA-directed RNA polymerase | 1 |
| 30951311 | 10.1021/acs.jmedchem.9b00143 | DNA polymerase beta | 1 |
| 30951311 | 10.1021/acs.jmedchem.9b00143 | DNA polymerase subunit gamma-1 | 1 |
| 30951311 | 10.1021/acs.jmedchem.9b00143 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine