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Compound Detail

CHEMBL4284226

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COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C(C(C)C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4284226
Phase Preclinical
Structure Type MOL
InChI Key KBXLMOYQNDMHQT-UHFFFAOYSA-N
1
Targets
9
Activities
2
Assay Types
6
PK Parameters
8
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
3.39
ALogP
6
HBA
1
HBD
87.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27NO6
MW 401.46
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.33

Activity Summary

EC50 5 meas. best 9.0
IC50 4 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis B virus
CHEMBL613497
 EC50 9.0 8.63 1.0 5
Hepatitis B virus
CHEMBL613497
 IC50 8.29 7.61 5.1 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 6913.14 ng.hr.mL-1 Mus musculus
CL 5.0 mL.min-1.kg-1 Mus musculus
CL 1.1 mL.min-1.kg-1 Homo sapiens
Cmax 11580.0 nM Mus musculus
T1/2 0.85 hr Mus musculus
Tmax 0.19 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis B virus EC50 = 1.0 nM 9.0 Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as re... 35700597
Hepatitis B virus EC50 = 1.0 nM 9.0 Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as re... 35700597
Hepatitis B virus EC50 = 1.3 nM 8.89 Antiviral activity against Hepatitis B virus infected in human HepG2.2.15 cells ... 33080351
Hepatitis B virus EC50 = 3.0 nM 8.52 Antiviral activity against Hepatitis B virus infected in human HepG2.2.15 cells ... 33080351
Hepatitis B virus IC50 = 5.1 nM 8.29 Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as re... 35700597
Hepatitis B virus IC50 = 9.0 nM 8.05 Antiviral activity against Hepatitis B virus infected in human HepG2.2.15 cells ... 30286292
Hepatitis B virus EC50 = 18.2 nM 7.74 Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as re... 35700597
Hepatitis B virus IC50 = 86.3 nM 7.06 Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as re... 35700597
Hepatitis B virus IC50 = 91.2 nM 7.04 Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as re... 35700597

Literature References

PubMed DOI Target Context # Activities
35700597 10.1016/j.ejmech.2022.114518 ADMET 7
35700597 10.1016/j.ejmech.2022.114518 Hepatitis B virus 6
30286292 10.1021/acs.jmedchem.8b01245 ADMET 2
33080351 10.1016/j.bmcl.2020.127615 Hepatitis B virus 2
30286292 10.1021/acs.jmedchem.8b01245 Hepatitis B virus 1
30286292 10.1021/acs.jmedchem.8b01245 HepG2 2.2.15 1
30286292 10.1021/acs.jmedchem.8b01245 No relevant target 1
35700597 10.1016/j.ejmech.2022.114518 HepG2 2.2.15 1

Data from ChEMBL 36 via Core Engine