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Compound Detail

CHEMBL4474735

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Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@]2(F)Br)c(=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4474735
Phase Preclinical
Structure Type MOL
InChI Key IWWNSVYJOJETLN-FJGDRVTGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

324.1
MW (Da)
-0.86
ALogP
7
HBA
3
HBD
110.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H11BrFN3O4
MW 324.11
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 1.13

Activity Summary

EC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RNA-directed RNA polymerase
CHEMBL4296320
 EC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RNA-directed RNA polymerase EC50 = 4000.0 nM 5.4 Inhibition of NS5B polymerase in wild type HCV genotype 1b infected in human Huh... 30653317

Literature References

PubMed DOI Target Context # Activities
30653317 10.1021/acs.jmedchem.8b01300 RNA-directed RNA polymerase 2
30653317 10.1021/acs.jmedchem.8b01300 Huh-7 1
30653317 10.1021/acs.jmedchem.8b01300 PBMC 1
30653317 10.1021/acs.jmedchem.8b01300 CCRF-CEM 1
30653317 10.1021/acs.jmedchem.8b01300 Vero 1

Data from ChEMBL 36 via Core Engine