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Compound Detail

CHEMBL4446995

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COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4446995
Phase Preclinical
Structure Type MOL
InChI Key PEWCUEKNYZSVSW-HOCLYGCPSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

514.9
MW (Da)
3.25
ALogP
8
HBA
2
HBD
104.1
PSA (Ų)
0.57
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18ClF3N4O4S
MW 514.91
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.91

Activity Summary

EC50 10 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Core antigen
CHEMBL1075091
 EC50 8.52 8.52 3.0 1
Hepatitis B virus
CHEMBL613497
 EC50 8.05 6.3378 9.0 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Core antigen EC50 = 3.0 nM 8.52 Inhibition of capsid in HBV infected in human HepG.2.2.15 cells assessed as redu... 31689116
Hepatitis B virus EC50 = 9.0 nM 8.05 Antiviral activity against HBV harboring core protein V124I mutant 32949990
Hepatitis B virus EC50 = 91.0 nM 7.04 Antiviral activity against HBV harboring wild type core protein 32949990
Hepatitis B virus EC50 = 162.0 nM 6.79 Antiviral activity against HBV harboring core protein T33S mutant 32949990
Hepatitis B virus EC50 = 735.0 nM 6.13 Antiviral activity against HBV harboring core protein P25A mutant 32949990
Hepatitis B virus EC50 = 902.0 nM 6.04 Antiviral activity against HBV harboring core protein P25S mutant 32949990
Hepatitis B virus EC50 = 1086.0 nM 5.96 Antiviral activity against HBV harboring core protein V124F mutant 32949990
Hepatitis B virus EC50 = 1384.0 nM 5.86 Antiviral activity against HBV harboring core protein P25G mutant 32949990
Hepatitis B virus EC50 = 1972.0 nM 5.71 Antiviral activity against HBV harboring core protein T33Q mutant 32949990
Hepatitis B virus EC50 = 3471.0 nM 5.46 Antiviral activity against HBV harboring core protein T33N mutant 32949990

Literature References

PubMed DOI Target Context # Activities
32949990 10.1016/j.ejmech.2020.112714 Hepatitis B virus 17
37801325 10.1021/acs.jmedchem.3c01145 Hepatitis B virus 3
31689116 10.1021/acs.jmedchem.9b01421 Unchecked 2
31689116 10.1021/acs.jmedchem.9b01421 Core antigen 1
37801325 10.1021/acs.jmedchem.3c01145 Unchecked 1

Data from ChEMBL 36 via Core Engine