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Compound Detail

CHEMBL1802242

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CC(=O)Oc1ccccc1C(=O)Nc1ccc(I)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1802242
Phase Preclinical
Structure Type MOL
InChI Key PDIBHIPJJHMLAE-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

381.2
MW (Da)
3.47
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.50
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 C15H12INO3
MW 381.17
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.34

Activity Summary

EC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis B virus
CHEMBL613497
 EC50 6.7 6.42 200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis B virus EC50 = 200.0 nM 6.7 Antiviral activity against Hepatitis B virus infected in human HepG2(2.2.15) cel... 21553812
Hepatitis B virus EC50 = 730.0 nM 6.14 Antiviral activity against Hepatitis B virus infected in human HepG2(2.2.15) cel... 21553812

Literature References

PubMed DOI Target Context # Activities
21553812 10.1021/jm200153p Hepatitis B virus 4
21553812 10.1021/jm200153p Unchecked 2
21553812 10.1021/jm200153p ADMET 1

Data from ChEMBL 36 via Core Engine