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Compound Detail

CHEMBL2040554

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O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(CC2CCCCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2040554
Phase Preclinical
Structure Type MOL
InChI Key XWMHHMXKNMXGDP-ZHZULCJRSA-N
3
Targets
10
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

419.9
MW (Da)
4.64
ALogP
4
HBA
2
HBD
77.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30ClNO4
MW 419.95
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.13

Activity Summary

IC50 6 meas. best 6.5
EC50 2 meas. best 6.75
Ki 2 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polymerase acidic protein
CHEMBL1169598
 Ki 7.08 7.08 84.0 2
Influenza A virus
CHEMBL613740
 EC50 6.75 6.75 180.0 1
Polymerase acidic protein
CHEMBL1169598
 IC50 6.5 6.4075 320.0 4
Unchecked
CHEMBL612545
 IC50 6.48 6.48 331.1 1
Influenza A virus
CHEMBL613740
 IC50 6.48 6.48 330.0 1
Polymerase acidic protein
CHEMBL1169598
 EC50 6.1 6.1 800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polymerase acidic protein Ki = 84.0 nM 7.08 Binding affinity to PA N-terminal domain (Competitive) 22211528
Polymerase acidic protein Ki = 84.0 nM 7.08 Inhibition of Influenza A virus N-terminal domain of PA endonuclease by fluoresc... 34591488
Influenza A virus EC50 = 180.0 nM 6.75 Antiviral activity against influenza A virus (A/PR/8/34) infected in MDCK cells ... 28118010
Polymerase acidic protein IC50 = 320.0 nM 6.5 Inhibition of cap 1 ALMV primed Influenza transcriptase 8723491
Polymerase acidic protein IC50 = 320.0 nM 6.5 Inhibition of influenza A virus (A/PR/8/34) PA endonuclease using ALMV cap1 prim... 28118010
Polymerase acidic protein IC50 = 330.0 nM 6.48 Inhibition of cap 1 ALMV primed Influenza transcriptase 7695269
Unchecked IC50 = 331.13 nM 6.48 Inhibition of influenza A virus RNA-dependent RNA polymerase subunit PA endonucl... 24365156
Influenza A virus IC50 = 330.0 nM 6.48 Antiviral activity against Influenza A virus A/PR/8/34 (PR8) strain infected in ... 34591488
Polymerase acidic protein IC50 = 710.0 nM 6.15 Inhibition of Influenza replication 8723491
Polymerase acidic protein EC50 = 800.0 nM 6.1 Plaque growth inhibition 22211528

Literature References

PubMed DOI Target Context # Activities
22211528 10.1021/cb200439z Polymerase acidic protein 2
8723491 10.1128/aac.40.5.1304 Polymerase acidic protein 2
7695269 10.1128/aac.38.12.2827 Polymerase acidic protein 1
24365156 10.1016/j.bmcl.2013.12.026 Unchecked 1
28118010 10.1021/acs.jmedchem.6b01227 Polymerase acidic protein 1
28118010 10.1021/acs.jmedchem.6b01227 Influenza A virus 1
34591488 10.1021/acs.jmedchem.1c01215 Polymerase acidic protein 1
34591488 10.1021/acs.jmedchem.1c01215 Influenza A virus 1

Data from ChEMBL 36 via Core Engine