Compound Detail

CHEMBL2040586

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O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccc(Cl)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2040586
Phase	Preclinical
Structure Type	MOL
InChI Key	HJGKFMWWLXXTPM-MOSHPQCFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

448.4

MW (Da)

4.91

ALogP

HBA

HBD

77.8

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.75

EC50 1 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Polymerase acidic protein CHEMBL1169598	IC50	6.75	6.43	180.0	3
Influenza A virus CHEMBL613740	EC50	6.75	6.75	180.0	1
Unchecked CHEMBL612545	IC50	6.27	6.27	537.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
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	=	180.0	nM	6.75	Inhibition of Influenza replication	8723491
Polymerase acidic protein	IC50	=	540.0	nM	6.27	Inhibition of cap 1 ALMV primed Influenza transcriptase	8723491
Unchecked	IC50	=	537.03	nM	6.27	Inhibition of influenza A virus RNA-dependent RNA polymerase subunit PA endonucl...	24365156
Polymerase acidic protein	IC50	=	540.0	nM	6.27	Inhibition of influenza A virus (A/PR/8/34) PA endonuclease using ALMV cap1 prim...	28118010

PubMed	DOI	Target Context	# Activities
8723491	10.1128/aac.40.5.1304	Polymerase acidic protein	5
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

Data from ChEMBL 36 via Core Engine