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Compound Detail

CHEMBL5196288

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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccsc3)cc2O)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5196288
Phase Preclinical
Structure Type MOL
InChI Key UETJLTQVOPDKSJ-QPTUXGOLSA-N
4
Targets
10
Activities
2
Assay Types
3
PK Parameters
7
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
4.07
ALogP
6
HBA
4
HBD
107.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N2O5S
MW 472.61
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.10

Activity Summary

IC50 6 meas. best 8.57
EC50 4 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL2051
 IC50 8.57 8.57 2.7 1
Unchecked
CHEMBL612545
 IC50 8.11 6.825 7.8 4
Influenza A virus
CHEMBL613740
 EC50 8.0 6.095 10.0 4
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.49 5.49 3210.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.0191 mL.min-1.kg-1 Homo sapiens
CL 17.2 mL.min-1.kg-1 Homo sapiens
T1/2 0.7417 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 2.7 nM 8.57 Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as... 35939763
Unchecked IC50 = 7.8 nM 8.11 Inhibition of Influenza A virus A/Goose/Jiangsu/1306/2014 (H5N8) neuraminidase u... 35939763
Influenza A virus EC50 = 10.0 nM 8.0 Antiviral activity against Influenza A virus A/PR/8/1934 (H1N1) infected in MDCK... 35939763
Unchecked IC50 = 29.2 nM 7.54 Inhibition of Influenza A virus A/Goose/Guangdong/SH7/2013 (H5N1) neuraminidase ... 35939763
Unchecked IC50 = 390.0 nM 6.41 Inhibition of Influenza A virus A/Anhui/1/2005 (H5N1) Neuraminidase H274Y mutant... 35939763
Influenza A virus EC50 = 1450.0 nM 5.84 Antiviral activity against Influenza A virus A/Goose/Jiangsu/1306/2014 (H5N8) in... 35939763
Human immunodeficiency virus type 1 integrase IC50 = 3210.0 nM 5.49 Inhibition of Influenza A virus A/California/04/2009 (H1N1) Neuraminidase H274Y ... 35939763
Influenza A virus EC50 = 4100.0 nM 5.39 Antiviral activity against Influenza A virus A/Goose/Guangdong/SH7/2013 (H5N1) i... 35939763
Unchecked IC50 = 5725.0 nM 5.24 Inhibition of Influenza A virus A/Aichi/2/1968 (H3N2) neuraminidase using MUNANA... 35939763
Influenza A virus EC50 = 7080.0 nM 5.15 Antiviral activity against Influenza A virus A/WSN/67/05 (H3N2) infected in MDCK... 35939763

Literature References

PubMed DOI Target Context # Activities
35939763 10.1021/acs.jmedchem.1c01970 ADMET 20
35939763 10.1021/acs.jmedchem.1c01970 Unchecked 4
35939763 10.1021/acs.jmedchem.1c01970 Influenza A virus 4
35939763 10.1021/acs.jmedchem.1c01970 Neuraminidase 1
35939763 10.1021/acs.jmedchem.1c01970 Human immunodeficiency virus type 1 integrase 1
35939763 10.1021/acs.jmedchem.1c01970 Fibroblast 1
35939763 10.1021/acs.jmedchem.1c01970 MDCK 1

Data from ChEMBL 36 via Core Engine