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Compound Detail

CHEMBL1909862

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C=C1[C@@H](n2cnc3c(N)ncnc32)[C@@H](F)[C@H](O)[C@H]1CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1909862
Phase Preclinical
Structure Type MOL
InChI Key QSIOZNXDXNWPNX-MVHNUAHISA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
-0.17
ALogP
7
HBA
3
HBD
110.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H14FN5O2
MW 279.27
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.77

Activity Summary

EC50 7 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis B virus
CHEMBL613497
 EC50 6.17 5.8357 670.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis B virus EC50 = 670.0 nM 6.17 Antiviral activity against lamivudine/entecavir-resistant Hepatitis B virus harb... 21930377
Hepatitis B virus EC50 = 1000.0 nM 6.0 Antiviral activity against lamivudine-resistant Hepatitis B virus harboring reve... 21930377
Hepatitis B virus EC50 = 1500.0 nM 5.82 Antiviral activity against wild type Hepatitis B virus infected in human HepG2(2... 21930377
Hepatitis B virus EC50 = 1700.0 nM 5.77 Antiviral activity against adefovir-resistant Hepatitis B virus harboring revers... 21930377
Hepatitis B virus EC50 = 1800.0 nM 5.75 Antiviral activity against lamivudine-resistant Hepatitis B virus harboring reve... 21930377
Hepatitis B virus EC50 = 2100.0 nM 5.68 Antiviral activity against lamivudine-resistant Hepatitis B virus harboring reve... 21930377
Hepatitis B virus EC50 = 2200.0 nM 5.66 Antiviral activity against lamivudine-resistant Hepatitis B virus harboring reve... 21930377

Literature References

PubMed DOI Target Context # Activities
21930377 10.1016/j.bmcl.2011.08.113 Hepatitis B virus 23
21930377 10.1016/j.bmcl.2011.08.113 ADMET 2

Data from ChEMBL 36 via Core Engine