Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4777836

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COCCCOc1cc2c(cc1OC)-c1cc(=O)c(-c3csc(N)n3)cn1C(C(C)C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4777836
Phase Preclinical
Structure Type MOL
InChI Key BELFZCAOBRFGJI-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
4.40
ALogP
8
HBA
1
HBD
88.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29N3O4S
MW 455.58
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.20

Activity Summary

EC50 2 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis B virus
CHEMBL613497
 EC50 6.43 6.26 367.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis B virus EC50 = 367.4 nM 6.43 Antiviral activity against Hepatitis B virus infected in human HepG2.2.15 cells ... 33080351
Hepatitis B virus EC50 = 816.4 nM 6.09 Antiviral activity against Hepatitis B virus infected in human HepG2.2.15 cells ... 33080351

Literature References

PubMed DOI Target Context # Activities
33080351 10.1016/j.bmcl.2020.127615 Hepatitis B virus 2

Data from ChEMBL 36 via Core Engine