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Compound Detail

CHEMBL4205239

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CCOC(=O)C1=C(CN2CCOCC2)NC(c2ncn(C)n2)=NC1c1ccc(F)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4205239
Phase Preclinical
Structure Type MOL
InChI Key JLUDHAXNXYSICE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

507.4
MW (Da)
1.96
ALogP
9
HBA
1
HBD
93.9
PSA (Ų)
0.60
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24BrFN6O3
MW 507.36
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.44

Activity Summary

EC50 1 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Core antigen
CHEMBL1075091
 EC50 5.37 5.37 4300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Core antigen EC50 = 4300.0 nM 5.37 Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cell... 28082068

Literature References

PubMed DOI Target Context # Activities
28082068 10.1016/j.bmc.2016.12.017 Core antigen 1

Data from ChEMBL 36 via Core Engine