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Compound Detail

CHEMBL16326

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O=C(O)C(=O)/C=C(\O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL16326
Phase Preclinical
Structure Type MOL
InChI Key QXZSEJLYYQDPRN-VURMDHGXSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

192.2
MW (Da)
1.24
ALogP
3
HBA
2
HBD
74.6
PSA (Ų)
0.43
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 C10H8O4
MW 192.17
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.13

Activity Summary

IC50 11 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RNA-directed RNA polymerase
CHEMBL4296320
 IC50 5.25 5.2433 5600.0 3
Polymerase acidic protein
CHEMBL1169598
 IC50 4.67 4.67 21300.0 1
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 4.62 4.365 24200.0 6
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RNA-directed RNA polymerase IC50 = 5600.0 nM 5.25 Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as rad... 16190757
RNA-directed RNA polymerase IC50 = 5700.0 nM 5.24 inhibitory concentration against RNA dependent RNA polymerase Nonstructural prot... 15380204
RNA-directed RNA polymerase IC50 = 5700.0 nM 5.24 Inhibitory concentration required to inhibit HCV RNA dependent RNA polymerase No... 15481971
Polymerase acidic protein IC50 = 21300.0 nM 4.67 Inhibitory concentration against cap-dependent endonuclease activity of influenz... 12646026
Human immunodeficiency virus type 1 integrase IC50 = 24200.0 nM 4.62 Inhibitory effect on strand transfer of proximal DNA into host DNA in an extrace... 12109903
Human immunodeficiency virus type 1 integrase IC50 = 24200.0 nM 4.62 Strand transfer inhibitory activity against HIV-1 integrase 16250669
Human immunodeficiency virus type 1 integrase IC50 = 25000.0 nM 4.6 Inhibitory effect on strand transfer of proximal DNA into host DNA in an extrace... 12109903
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 25000.0 nM 4.6 Concentration required to inhibit strand transfer of HIV-1 integrase using Mn2+ ... 15481994
Human immunodeficiency virus type 1 integrase IC50 = 69000.0 nM 4.16 Inhibition of HIV1 integrase strand transfer activity 16821784
Human immunodeficiency virus type 1 integrase IC50 = 80000.0 nM 4.1 Inhibition of HIV1 integrase strand transfer activity in presence of exogenous c... 16821784
Human immunodeficiency virus type 1 integrase IC50 = 82000.0 nM 4.09 Inhibition of HIV1 integrase 3' processing activity in presence of exogenous cob... 16821784

Literature References

PubMed DOI Target Context # Activities
16821784 10.1021/jm060193m Human immunodeficiency virus type 1 integrase 6
12109903 10.1021/jm020037p Human immunodeficiency virus type 1 integrase 3
15481971 10.1021/jm0494669 Rattus norvegicus 2
10633043 10.1021/jm990396t Kynurenine 3-monooxygenase 1
12646026 10.1021/jm020334u Polymerase acidic protein 1
15149686 10.1016/j.bmcl.2004.03.087 RNA-directed RNA polymerase 1
15149686 10.1016/j.bmcl.2004.03.087 Hepatitis C virus 1
15380204 10.1016/j.bmcl.2004.07.075 RNA-directed RNA polymerase 1
15481994 10.1021/jm0408464 Human immunodeficiency virus type 1 reverse transcriptase 1
15481971 10.1021/jm0494669 RNA-directed RNA polymerase 1
16250669 10.1021/jm050549e Human immunodeficiency virus type 1 integrase 1
16190757 10.1021/jm0504454 RNA-directed RNA polymerase 1

Data from ChEMBL 36 via Core Engine