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Compound Detail

CHEMBL17559

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O=c1[nH]c(=O)n(COCCO)cc1I
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17559
Phase Preclinical
Structure Type MOL
InChI Key ZBGIVRIQQILFHY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

312.1
MW (Da)
-0.89
ALogP
5
HBA
2
HBD
84.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H9IN2O4
MW 312.06
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -0.43

Activity Summary

EC50 1 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Duck hepatitis B virus
CHEMBL613761
 EC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Duck hepatitis B virus EC50 = 32000.0 nM 4.5 Inhibition of duck HBV transfected in primary duck hepatocytes 16539393

Literature References

PubMed DOI Target Context # Activities
16539393 10.1021/jm058271d Hepatitis B virus 4
6092636 10.1021/jm00377a018 L1210 3
6092636 10.1021/jm00377a018 ADMET 2
17218105 10.1016/j.bmc.2006.12.032 Mycobacterium tuberculosis 2
16539393 10.1021/jm058271d Duck hepatitis B virus 2
17218105 10.1016/j.bmc.2006.12.032 Pseudomonas aeruginosa 1
6092636 10.1021/jm00377a018 Human alphaherpesvirus 1 1
17218105 10.1016/j.bmc.2006.12.032 Enterococcus faecalis 1
17218105 10.1016/j.bmc.2006.12.032 Staphylococcus epidermidis 1
17218105 10.1016/j.bmc.2006.12.032 Staphylococcus aureus 1
17218105 10.1016/j.bmc.2006.12.032 Mycobacterium avium 1
17341060 10.1021/jm061445m ADMET 1
16539393 10.1021/jm058271d Vero 1
16539393 10.1021/jm058271d HepG2 1
7328578 10.1021/jm00142a011 L1210 1
6265637 10.1021/jm00138a022 L cells 1
6265637 10.1021/jm00138a022 Detroit 98 1
6265637 10.1021/jm00138a022 Thymidine kinase, cytosolic 1
6092636 10.1021/jm00377a018 Vesicular stomatitis virus 1
6092636 10.1021/jm00377a018 Vaccinia virus 1

Data from ChEMBL 36 via Core Engine