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Compound Detail

CHEMBL109792

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O=c1[nH]c(=O)n(COCCO)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL109792
Phase Preclinical
Structure Type MOL
InChI Key IRBWPPLZXNTYMN-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

220.6
MW (Da)
-0.84
ALogP
5
HBA
2
HBD
84.3
PSA (Ų)
0.65
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 C7H9ClN2O4
MW 220.61
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -0.46

Activity Summary

EC50 4 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Duck hepatitis B virus
CHEMBL613761
 EC50 6.4 6.4 400.0 1
Hepatitis B virus
CHEMBL613497
 EC50 5.35 5.35 4500.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Duck hepatitis B virus EC50 = 400.0 nM 6.4 Inhibition of duck HBV transfected in primary duck hepatocytes 16539393
Hepatitis B virus EC50 = 4500.0 nM 5.35 Inhibition of wild type HBV transfected in human hepatoblastoma 2.2.15 cells 16539393
Hepatitis B virus EC50 = 4500.0 nM 5.35 Inhibition of HBV M204I mutant transfected in B1 cell line 16539393
Hepatitis B virus EC50 = 4500.0 nM 5.35 Inhibition of HBV L180M/ M204V mutant transfected in D88 cell line 16539393

Literature References

PubMed DOI Target Context # Activities
16539393 10.1021/jm058271d Hepatitis B virus 6
6092636 10.1021/jm00377a018 L1210 3
1720175 10.1021/jm00115a022 Vero 2
6092636 10.1021/jm00377a018 ADMET 2
16539393 10.1021/jm058271d Duck hepatitis B virus 2
17218105 10.1016/j.bmc.2006.12.032 Mycobacterium tuberculosis 2
17218105 10.1016/j.bmc.2006.12.032 Pseudomonas aeruginosa 1
1720175 10.1021/jm00115a022 ADMET 1
17218105 10.1016/j.bmc.2006.12.032 Streptococcus pneumoniae 1
17218105 10.1016/j.bmc.2006.12.032 Bacillus subtilis 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
6092636 10.1021/jm00377a018 Vesicular stomatitis virus 1
6092636 10.1021/jm00377a018 Vaccinia virus 1
6092636 10.1021/jm00377a018 Human alphaherpesvirus 2 1

Data from ChEMBL 36 via Core Engine