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Compound Detail

CHEMBL605300

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COC(=O)C1=C(C)NC(c2ncc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL605300
Phase Preclinical
Structure Type MOL
InChI Key FVNJBPMQWSIGJK-HNNXBMFYSA-N
2
Targets
25
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

395.8
MW (Da)
3.69
ALogP
5
HBA
1
HBD
63.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13ClF3N3O2
MW 395.77
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.93

Activity Summary

EC50 15 meas. best 7.89
IC50 10 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis B virus
CHEMBL613497
 EC50 7.89 6.6107 13.0 14
Hepatitis B virus
CHEMBL613497
 IC50 7.38 7.06 42.0 8
Core antigen
CHEMBL1075091
 EC50 7.32 7.32 48.0 1
Core antigen
CHEMBL1075091
 IC50 6.37 6.37 430.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 3.15 hr Homo sapiens
T1/2 7.183 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis B virus EC50 = 13.0 nM 7.89 Antiviral activity against HBV harboring core protein V124I mutant 32949990
Hepatitis B virus EC50 = 24.28 nM 7.62 Antiviral activity against HBV infected in human HepAD38 cells assessed as inhib... 38636128
Hepatitis B virus IC50 = 42.0 nM 7.38 Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as re... 32692159
Core antigen EC50 = 48.0 nM 7.32 Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cell... 28082068
Hepatitis B virus EC50 = 50.0 nM 7.3 Antiviral activity against HBV infected in human HepG2(2.2.15) cells assessed as... 28339215
Hepatitis B virus EC50 = 50.0 nM 7.3 Antiviral activity against HBV infected in human HePAD38 cells assessed as reduc... 36709646
Hepatitis B virus IC50 = 50.0 nM 7.3 Antiviral activity against HBV infected in human HepG2(2.2.15) cells assessed as... 28383274
Hepatitis B virus IC50 = 50.0 nM 7.3 Inhibition of HBV DNA replication in HepG2.2.15 cells -
Hepatitis B virus IC50 = 50.0 nM 7.3 Antiviral activity against Hepatitis B virus assessed as inhibition of Hepatitis... 24549242
Hepatitis B virus IC50 = 53.0 nM 7.28 Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as re... 29438889
Hepatitis B virus EC50 = 53.0 nM 7.28 Antiviral activity against HBV infected in human HepG2.2.15 cells 32421339
Hepatitis B virus IC50 = 75.0 nM 7.12 Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as in... 28947946
Hepatitis B virus EC50 = 140.0 nM 6.85 Antiviral activity against Hepatitis B virus infected in human HepDE19 cells ass... 27458651
Hepatitis B virus EC50 = 149.0 nM 6.83 Antiviral activity against HBV harboring wild type core protein 32949990
Hepatitis B virus IC50 = 205.0 nM 6.69 Antiviral activity against Human hepatitis B virus in Huh-7 cells assessed as re... 33887912
Hepatitis B virus EC50 = 220.0 nM 6.66 Antiviral activity against Hepatitis B virus infected in human HepaRG cells asse... 33062174
Hepatitis B virus EC50 = 260.0 nM 6.58 Antiviral activity against Hepatitis B virus infected in human HepaRG cells asse... 33062174
Core antigen IC50 = 430.0 nM 6.37 Inhibition of HBV C150-Bodipy FL N-(2-aminoethyl) maleimide labeled capsid asses... 28947946
Hepatitis B virus EC50 = 451.0 nM 6.35 Antiviral activity against HBV harboring core protein T33S mutant 32949990
Hepatitis B virus IC50 = 780.0 nM 6.11 Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as in... 19897363

Literature References

PubMed DOI Target Context # Activities
32949990 10.1016/j.ejmech.2020.112714 Hepatitis B virus 17
36709646 10.1016/j.ejmech.2023.115141 Hepatitis B virus 7
34979256 10.1016/j.bmcl.2021.128518 Unchecked 4
37499290 10.1016/j.ejmech.2023.115634 Hepatitis B virus 4
27458651 10.1021/acs.jmedchem.6b00879 ADMET 3
19897363 10.1016/j.bmcl.2009.10.119 ADMET 2
32692159 10.1021/acs.jmedchem.0c00346 Hepatitis B virus 2
33062174 10.1021/acsmedchemlett.9b00630 Hepatitis B virus 2
27458651 10.1021/acs.jmedchem.6b00879 No relevant target 2
33062174 10.1021/acsmedchemlett.9b00630 ADMET 2
27458651 10.1021/acs.jmedchem.6b00879 Unchecked 2
28082068 10.1016/j.bmc.2016.12.017 Core antigen 2
28339215 10.1021/acs.jmedchem.7b00083 Unchecked 2
29438889 10.1016/j.ejmech.2018.02.001 Hepatitis B virus 1
29438889 10.1016/j.ejmech.2018.02.001 HepG2 2.2.15 1
28947946 10.1021/acsmedchemlett.7b00288 Core antigen 1
28383274 10.1021/acs.jmedchem.6b01442 Hepatitis B virus 1
28339215 10.1021/acs.jmedchem.7b00083 Hepatitis B virus 1
- 10.1039/C4MD00521J ADMET 1
24549242 10.1016/j.ejmech.2014.01.046 Hepatitis B virus 1

Data from ChEMBL 36 via Core Engine