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Compound Detail

CHEMBL4103104

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C[C@@H](N1CN([C@H]2c3ccccc3CSc3ccccc32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4103104
Phase Preclinical
Structure Type MOL
InChI Key XEOTUHPFOHTFEX-VLIAUNLRSA-N
6
Targets
11
Activities
2
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

487.5
MW (Da)
4.25
ALogP
6
HBA
1
HBD
65.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20F3N3O3S
MW 487.50
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.43

Activity Summary

EC50 9 meas. best 8.33
IC50 2 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Influenza A virus
CHEMBL613740
 EC50 8.33 8.205 4.7 2
Unchecked
CHEMBL612545
 EC50 8.3 8.0067 5.0 3
Influenza A virus (H1N1)
CHEMBL2367089
 EC50 8.15 8.15 7.0 1
Influenza A virus H3N2
CHEMBL2366902
 EC50 8.07 8.07 8.5 1
Influenza B virus
CHEMBL613129
 EC50 7.89 7.89 12.8 1
H5N1 subtype
CHEMBL613845
 EC50 7.86 7.86 13.9 1
Unchecked
CHEMBL612545
 IC50 7.3 7.3 49.7 2

Pharmacokinetic Data

Parameter Value Units Species
CL 15.8 mL.min-1.kg-1 Rattus norvegicus
Fu 0.0103 - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza A virus EC50 = 4.69 nM 8.33 Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) infected in dog ... 32927030
Unchecked EC50 = 5.0 nM 8.3 CPE Inhibitory Effect Confirming Assay: A test sample was diluted with a culture... -
Influenza A virus (H1N1) EC50 = 7.0 nM 8.15 Antiviral activity against influenza A virus H1N1-pdm09 infected in MDCK cells a... 28118010
Influenza A virus EC50 = 8.3 nM 8.08 Antiviral activity against influenza A virus H1N1 infected in MDCK cells assesse... 28118010
Influenza A virus H3N2 EC50 = 8.5 nM 8.07 Antiviral activity against influenza A virus H3N2 infected in MDCK cells assesse... 28118010
Unchecked EC50 = 12.2 nM 7.91 Antiviral activity against influenza A virus H9N2 infected in MDCK cells assesse... 28118010
Influenza B virus EC50 = 12.8 nM 7.89 Antiviral activity against influenza B virus infected in MDCK cells assessed as ... 28118010
H5N1 subtype EC50 = 13.9 nM 7.86 Antiviral activity against influenza A virus H5N1 infected in MDCK cells assesse... 28118010
Unchecked EC50 = 15.4 nM 7.81 Antiviral activity against influenza A virus H7N9 infected in MDCK cells assesse... 28118010
Unchecked IC50 = 49.7 nM 7.3 Inhibition of Influenza virus Cap-dependent endonuclease 32927030
Unchecked IC50 = 50.0 nM 7.3 CPE Inhibitory Effect Confirming Assay: A test sample was diluted with a culture... -

Literature References

PubMed DOI Target Context # Activities
32927030 10.1016/j.bmcl.2020.127547 ADMET 3
28118010 10.1021/acs.jmedchem.6b01227 Unchecked 2
28118010 10.1021/acs.jmedchem.6b01227 MDCK 2
28118010 10.1021/acs.jmedchem.6b01227 Influenza B virus 1
28118010 10.1021/acs.jmedchem.6b01227 Influenza A virus 1
28118010 10.1021/acs.jmedchem.6b01227 H5N1 subtype 1
28118010 10.1021/acs.jmedchem.6b01227 Influenza A virus H3N2 1
28118010 10.1021/acs.jmedchem.6b01227 Influenza A virus (H1N1) 1
32927030 10.1016/j.bmcl.2020.127547 Unchecked 1
32927030 10.1016/j.bmcl.2020.127547 Influenza A virus 1

Data from ChEMBL 36 via Core Engine