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Compound Detail

CHEMBL4297215

BALOXAVIR
🧪 Phase II
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🧪 Phase II
O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4297215
Name BALOXAVIR
Phase Phase II
Structure Type MOL
InChI Key FIDLLEYNNRGVFR-CTNGQTDRSA-N

Known Names

Baloxavir S-033447
4
Targets
33
Activities
3
Assay Types
12
PK Parameters
20
Publications
2
Known Names
1
Indications
2
Mechanisms

Molecular Properties

483.5
MW (Da)
2.98
ALogP
7
HBA
1
HBD
75.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -vir
USAN Year 2017

Extended Properties

Molecular Formula C24H19F2N3O4S
MW 483.50
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.54

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Polymerase acidic protein inhibitor INHIBITOR Polymerase acidic protein ✓ ✓
Polymerase acidic protein inhibitor INHIBITOR Polymerase acidic protein ✓ ✓

Indications

Influenza, Human

Activity Summary

EC50 22 meas. best 9.05
IC50 10 meas. best 9.0
Kd 1 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Influenza A virus
CHEMBL613740
 EC50 9.05 8.2144 0.9 16
Polymerase acidic protein
CHEMBL1169598
 IC50 9.0 7.89 1.0 4
Influenza A virus
CHEMBL613740
 IC50 8.83 7.365 1.5 4
Influenza B virus
CHEMBL613129
 EC50 8.32 7.8425 4.8 4
Unchecked
CHEMBL612545
 EC50 8.26 6.96 5.5 2
Unchecked
CHEMBL612545
 IC50 7.62 7.62 24.0 1
Polymerase acidic protein
CHEMBL1169598
 Kd 6.68 6.68 207.5 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 79.9 ng.hr.mL-1 Mus musculus
AUC 354.0 ng.hr.mL-1 Mus musculus
AUC 1.352 uM.hr Mus musculus
CL 0.0382 mL.min-1.kg-1 Mus musculus
CL 0.0086 mL.min-1.kg-1 Homo sapiens
CL 61.6 mL.min-1.kg-1 Mus musculus
Cmax 0.0119 ug.mL-1 Mus musculus
F 3.0 % Mus musculus
Fu 0.153 - Mus musculus
Fu 0.083 - Homo sapiens
T1/2 79.0 hr Homo sapiens
T1/2 3.9 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza A virus EC50 = 0.9 nM 9.05 Antiviral activity against Influenza A/California/04/2009 (H1N1)pdm09 infected i... 32787099
Influenza A virus EC50 = 1.0 nM 9.0 Antiviral activity against Influenza A virus A/WSN/33, H1N1 infected in MDCK cel... 38964259
Polymerase acidic protein IC50 = 1.0 nM 9.0 Inhibition of Influenza A virus N-terminal Polymerase acidic protein endonucleas... 38964259
Influenza A virus EC50 = 1.2 nM 8.92 Antiviral activity against Influenza A virus A/California/2/2014 (H3N2) infected... 38301207
Polymerase acidic protein IC50 = 1.34 nM 8.87 Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-... 36521178
Influenza A virus EC50 = 1.4 nM 8.85 Antiviral activity against Influenza A virus A/California/07/2009 (H1N1) infecte... 38301207
Influenza A virus IC50 = 1.49 nM 8.83 Anti-influenza activity against Influenza A virus A/PR/8/34 (H1N1) infected in M... 38775356
Influenza A virus EC50 = 2.1 nM 8.68 Antiviral activity against Influenza A virus A/PR/8/34 (H1N1) infected in MDCK c... 38301207
Polymerase acidic protein IC50 = 2.5 nM 8.6 Inhibition of Influenza A virus CEN 34213340
Influenza A virus EC50 = 3.0 nM 8.52 Antiviral activity against Influenza A virus A/WSN/33(H1N1) strain infected in M... 34905383
Influenza A virus EC50 = 4.0 nM 8.4 Antiviral activity against Influenza A virus A/California/7/2009(H1N1) strain in... 34905383
Influenza A virus EC50 = 4.0 nM 8.4 Antiviral activity against Influenza A virus A/Aichi/8/68(H3N2) strain infected ... 34905383
Influenza A virus EC50 = 4.0 nM 8.4 Anti-influenza activity against Influenza A virus A/WSN/33(H1N1) infected in HEK... 38775356
Influenza B virus EC50 = 4.8 nM 8.32 Antiviral activity against Influenza B virus B/Florida/78/2015 infected in MDCK ... 38301207
Influenza A virus EC50 = 5.0 nM 8.3 Anti-influenza activity against Influenza A virus H3N2 infected in HEK293T cells... 38775356
Unchecked EC50 = 5.46 nM 8.26 Inhibition of influenza A virus A/WSN/33 (H1N1) RNA polymerase transfected in HE... 38301207
Influenza A virus EC50 = 6.0 nM 8.22 Antiviral activity against Influenza A virus A/Virginia/ATCC2/2009(H1N1) strain ... 34905383
Influenza B virus EC50 = 6.0 nM 8.22 Anti-influenza activity against Influenza B virus Victoria/2/87 infected in HEK2... 38775356
Influenza A virus EC50 = 7.0 nM 8.15 Antiviral activity against Influenza A virus A/Puerto Rico/8/34(H1N1) strain inf... 34905383
Influenza A virus EC50 = 8.52 nM 8.07 Antiviral activity against influenza A virus (H1N1/A/WSN/33) infected in MDCK ce... 36521178

Literature References

PubMed DOI Target Context # Activities
38301207 10.1021/acs.jmedchem.3c01715 Influenza A virus 12
32787099 10.1021/acs.jmedchem.0c00565 ADMET 12
38301207 10.1021/acs.jmedchem.3c01715 ADMET 8
34905383 10.1021/acs.jmedchem.1c01527 Influenza A virus 6
38775356 10.1021/acs.jmedchem.4c00131 Influenza A virus 5
36521178 10.1021/acs.jmedchem.2c00857 Polymerase acidic protein 4
38301207 10.1021/acs.jmedchem.3c01715 Influenza B virus 4
37354741 10.1016/j.ejmech.2023.115562 ADMET 3
37354741 10.1016/j.ejmech.2023.115562 Influenza A virus 3
32787099 10.1021/acs.jmedchem.0c00565 Unchecked 3
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M1 2
32787099 10.1021/acs.jmedchem.0c00565 Influenza B virus 2
38964259 10.1016/j.ejmech.2024.116639 Polymerase acidic protein 2
38775356 10.1021/acs.jmedchem.4c00131 Influenza B virus 2
32787099 10.1021/acs.jmedchem.0c00565 Influenza A virus 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Prostaglandin G/H synthase 1 2
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 2
34905383 10.1021/acs.jmedchem.1c01527 Unchecked 1
34213340 10.1021/acs.jmedchem.1c00790 ADMET 1

Data from ChEMBL 36 via Core Engine