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Compound Detail

CHEMBL3288047

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COC(=O)C1=C(N)N(c2cccc(Cl)c2C)C2=C(C(=O)CCC2)C1c1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3288047
Phase Preclinical
Structure Type MOL
InChI Key SCDDABYMDBUZRK-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

466.9
MW (Da)
4.33
ALogP
7
HBA
1
HBD
91.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23ClN2O5
MW 466.92
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.76

Activity Summary

EC50 5 meas. best 4.92
IC50 4 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.92 4.8567 12000.0 3
Influenza A virus
CHEMBL613740
 EC50 4.91 4.91 12200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.75 4.75 18000.0 1
Unchecked
CHEMBL612545
 EC50 4.73 4.73 18500.0 1
PA/PB1
CHEMBL3137263
 IC50 4.52 4.52 30400.0 1
Unchecked
CHEMBL612545
 IC50 4.52 4.52 30400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 12000.0 nM 4.92 Antiviral activity at Influenza A virus infected in MDCK cells by plaque reducti... 27046062
NON-PROTEIN TARGET EC50 = 12000.0 nM 4.92 Antiviral activity at Influenza B virus infected in MDCK cells by plaque reducti... 27046062
Influenza A virus EC50 = 12200.0 nM 4.91 Antiviral activity against Influenza A virus (A/PR/8/34) (H1N1) infected in MDCK... 25856229
NON-PROTEIN TARGET IC50 = 18000.0 nM 4.75 Inhibition of Influenza A virus A/PR/8/34 RNA-dependent-RNA polymerase transfect... 27046062
Unchecked EC50 = 18500.0 nM 4.73 Inhibition of Influenza A virus RdRP infected in human HEK293T cells after 24 hr... 24785979
NON-PROTEIN TARGET EC50 = 18600.0 nM 4.73 Antiviral activity against Influenza A virus A/PR/8/34 (H1N1) infected in MDCK c... 27046062
Unchecked IC50 = 30400.0 nM 4.52 Inhibition of Influenza A virus GST-tagged PB1 (1 to 25) expressed in Escherichi... 24785979
PA/PB1 IC50 = 30400.0 nM 4.52 Inhibition of Influenza A virus (A/PR/8/34) (H1N1) RNA-dependent-RNA polymerase ... 25856229
Unchecked IC50 = 30400.0 nM 4.52 Inhibition of Influenza A virus A/PR/8/34(H1N1) 6His-tagged PA (239 to 716 resid... 27046062

Literature References

PubMed DOI Target Context # Activities
27046062 10.1021/acs.jmedchem.5b01474 NON-PROTEIN TARGET 6
24785979 10.1021/jm500300r Unchecked 2
27046062 10.1021/acs.jmedchem.5b01474 Unchecked 2
25856229 10.1021/acs.jmedchem.5b00012 PA/PB1 1
25856229 10.1021/acs.jmedchem.5b00012 HEK-293T 1
25856229 10.1021/acs.jmedchem.5b00012 Influenza A virus 1

Data from ChEMBL 36 via Core Engine