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Compound Detail

CHEMBL4645304

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CCC1CCC2(CC1)SC(C)C(=O)N2NC(=O)c1[nH]c2ccc(Cl)cc2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4645304
Phase Preclinical
Structure Type MOL
InChI Key FXUSTPHNFBZGEF-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

420.0
MW (Da)
5.03
ALogP
3
HBA
2
HBD
65.2
PSA (Ų)
0.73
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26ClN3O2S
MW 419.98
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.55

Activity Summary

EC50 3 meas. best 9.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Influenza A virus H3N2
CHEMBL2366902
 EC50 9.11 9.015 0.8 2
Unchecked
CHEMBL612545
 EC50 6.06 6.06 880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza A virus H3N2 EC50 = 0.77 nM 9.11 Antiviral activity against IInfluenza A virus H3N2 A/HK/7/87 infected in MDCK ce... 31753804
Influenza A virus H3N2 EC50 = 1.2 nM 8.92 Antiviral activity against Influenza A virus H3N2 A/HK/7/87 infected in MDCK cel... 31753804
Unchecked EC50 = 880.0 nM 6.06 Inhibition of influenza H3N2 A/X-31 hemagglutinin 3 expressed in HeLa cells asse... 31753804

Literature References

PubMed DOI Target Context # Activities
31753804 10.1016/j.bmc.2019.115130 Unchecked 5
31753804 10.1016/j.bmc.2019.115130 Influenza A virus H3N2 2
31753804 10.1016/j.bmc.2019.115130 MDCK 2

Data from ChEMBL 36 via Core Engine