Compound Detail

CHEMBL19332

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O=C(O)C(=O)CC(=O)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL19332
Phase	Preclinical
Structure Type	MOL
InChI Key	JGKFWCXVYCDKDU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

192.2

MW (Da)

0.91

ALogP

HBA

HBD

71.4

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C10H8O4
MW	192.17
Aromatic Rings	1
Heavy Atoms	14
NP-Likeness	0.13

Activity Summary

IC50 12 meas. best 5.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Polymerase acidic protein CHEMBL3621021	IC50	5.5	5.385	3200.0	2
Polymerase acidic protein CHEMBL1169598	IC50	5.27	5.27	5400.0	1
Hepatitis C virus CHEMBL379	IC50	5.24	5.24	5700.0	1
RNA-directed RNA polymerase CHEMBL4296320	IC50	5.24	5.24	5700.0	1
Genome polyprotein CHEMBL4620	IC50	5.24	5.24	5700.0	1
Hepatitis C virus NS5B RNA-dependent RNA polymerase CHEMBL5375	IC50	5.24	5.24	5700.0	1
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	4.7	4.7	20000.0	1
Human immunodeficiency virus type 1 integrase CHEMBL3471	IC50	4.6	4.6	25000.0	1
Flap endonuclease 1 CHEMBL5027	IC50	4.6	4.6	24900.0	1
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	IC50	4.27	4.27	54000.0	1
DNA excision repair protein ERCC-5 CHEMBL4736	IC50	4.12	4.12	75400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Polymerase acidic protein	IC50	=	3200.0	nM	5.5	Inhibition of recombinant Influenza A virus (A/X-31(H3N2)) N-terminal 6xHis-tagg...	30082105
Polymerase acidic protein	IC50	=	5400.0	nM	5.27	Inhibition of recombinant Influenza A/X-31 virus PA (N-terminal amino acid resid...	-
Polymerase acidic protein	IC50	=	5400.0	nM	5.27	Inhibition of Influenza A/PR/8/34 virus PA endonuclease by cap dependent RNA pol...	-
RNA-directed RNA polymerase	IC50	=	5700.0	nM	5.24	Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonst...	14695815
Genome polyprotein	IC50	=	5700.0	nM	5.24	Inhibitory concentration against hepatitis C virus polymerase	15633995
Hepatitis C virus	IC50	=	5700.0	nM	5.24	Antiviral activity against Hepatitis C virus	19112024
Hepatitis C virus NS5B RNA-dependent RNA polymerase	IC50	=	5700.0	nM	5.24	Inhibition of Hepatitis C virus NS5B polymerase	37827528
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	20000.0	nM	4.7	Inhibition of PTP1B	21420867
Human immunodeficiency virus type 1 integrase	IC50	=	25000.0	nM	4.6	Inhibition of Integrase catalyzed strand transfer (ST) as measured in an in vitr...	14980666
Flap endonuclease 1	IC50	=	24900.0	nM	4.6	Concentration required for 50% inhibition of Flap endonuclease-1	15341951
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	54000.0	nM	4.27	Inhibitory activity against HIV-1 reverse transcriptase was determined	14695815
DNA excision repair protein ERCC-5	IC50	=	75400.0	nM	4.12	Concentration required for 50% inhibition of Xeroderma pigmentosum G	15341951

Literature References

PubMed	DOI	Target Context	# Activities
-	10.1039/C5MD00439J	Polymerase acidic protein	3
-	10.1039/C5MD00439J	ADMET	2
-	10.1039/C5MD00439J	No relevant target	2
14695815	10.1021/jm0342109	RNA-directed RNA polymerase	1
14695815	10.1021/jm0342109	Human immunodeficiency virus type 1 reverse transcriptase	1
14980666	10.1016/j.bmcl.2003.12.064	Human immunodeficiency virus type 1 integrase	1
15633995	10.1021/jm0400101	Genome polyprotein	1
15341951	10.1016/j.bmcl.2004.07.028	Flap endonuclease 1	1
15341951	10.1016/j.bmcl.2004.07.028	DNA excision repair protein ERCC-5	1
19112024	10.1016/j.bmc.2008.11.075	Hepatitis C virus	1
21420867	10.1016/j.bmc.2011.02.047	Tyrosine-protein phosphatase non-receptor type 1	1
-	10.1039/C5MD00439J	Hepatitis C virus	1
30082105	10.1016/j.bmc.2018.07.046	Polymerase acidic protein	1
37827528	10.1021/acs.jmedchem.3c01280	Hepatitis C virus NS5B RNA-dependent RNA polymerase	1

Data from ChEMBL 36 via Core Engine