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Compound Detail

CHEMBL505733

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Nc1nc(=O)n([C@H]2CO[C@@H](CO)O2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL505733
Phase Preclinical
Structure Type MOL
InChI Key RJKXXGNCKMQXTH-PHDIDXHHSA-N
4
Targets
15
Activities
2
Assay Types
5
PK Parameters
10
Publications
0
Known Names

Molecular Properties

231.2
MW (Da)
-1.17
ALogP
7
HBA
2
HBD
99.6
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 C8H10FN3O4
MW 231.18
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.28

Activity Summary

IC50 8 meas. best 6.72
EC50 7 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatoma cell line
CHEMBL614821
 EC50 9.3 7.8 0.5 3
ADMET
CHEMBL612558
 EC50 8.7 8.005 2.0 4
CCRF-CEM
CHEMBL382
 IC50 6.72 5.922 190.0 5
Vero
CHEMBL391
 IC50 6.52 6.0133 300.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 197.0 uM Macaca mulatta
Cmax 34400.0 nM Macaca mulatta
F 38.0 % Macaca mulatta
T1/2 2.48 hr Macaca mulatta
Vd 0.53 L.kg-1 Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatoma cell line EC50 = 0.5 nM 9.3 Antiviral activity against hepatitis B virus in human hepatoma cell line (2.2.15... -
ADMET EC50 = 2.0 nM 8.7 Tested in vitro for the antiviral assay in mitogen stimulated human peripheral b... -
ADMET EC50 = 2.0 nM 8.7 Tested in vitro for the antiviral assay in mitogen stimulated human peripheral b... -
Hepatoma cell line EC50 = 20.0 nM 7.7 Antiviral activity against hepatitis B virus in human hepatoma cell line (2.2.15... -
ADMET EC50 = 40.0 nM 7.4 Effective concentration against primary human lymphocytes infected with HIV-1LAI 15341966
ADMET EC50 = 60.0 nM 7.22 Tested in vitro for the antiviral assay in mitogen stimulated human peripheral b... -
CCRF-CEM IC50 = 190.0 nM 6.72 Tested in vitro for the cytotoxic activity against uninfected CEM cells -
CCRF-CEM IC50 = 240.0 nM 6.62 Tested in vitro for the cytotoxic activity against uninfected CEM cells -
Vero IC50 = 300.0 nM 6.52 Tested in vitro for the cytotoxic activity against uninfected Vero cells -
Hepatoma cell line EC50 = 400.0 nM 6.4 Antiviral activity against hepatitis B virus in human hepatoma cell line (2.2.15... -
CCRF-CEM IC50 = 400.0 nM 6.4 Cytotoxicity in H1 CEM cells -
Vero IC50 = 660.0 nM 6.18 Tested in vitro for the cytotoxic activity against uninfected Vero cells -
CCRF-CEM IC50 = 4300.0 nM 5.37 Tested in vitro for the cytotoxic activity against uninfected CEM cells -
Vero IC50 = 4600.0 nM 5.34 Tested in vitro for the cytotoxic activity against uninfected Vero cells -
CCRF-CEM IC50 = 31700.0 nM 4.5 Cytotoxicity in H1 CEM cells -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)80870-2 ADMET 6
- 10.1016/0960-894X(95)00343-R CCRF-CEM 6
17485498 10.1128/aac.01498-06 Rhesus monkey 6
15341966 10.1016/j.bmcl.2004.07.016 ADMET 5
- 10.1016/S0960-894X(01)80870-2 Vero 3
- 10.1016/S0960-894X(01)80870-2 CCRF-CEM 3
- 10.1016/S0960-894X(01)80870-2 MT4 3
- 10.1016/0960-894X(95)00343-R Hepatoma cell line 3
- 10.1016/0960-894X(95)00343-R Unchecked 3
15341966 10.1016/j.bmcl.2004.07.016 Mus musculus 1

Data from ChEMBL 36 via Core Engine