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Compound Detail

CHEMBL119083

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Cc1cc(=O)c(O)co1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL119083
Phase Preclinical
Structure Type MOL
InChI Key IQXWFHDFTAZGNB-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

126.1
MW (Da)
0.65
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C6H6O3
MW 126.11
Aromatic Rings 1
Heavy Atoms 9
NP-Likeness 1.22

Activity Summary

IC50 4 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polymerase acidic protein
CHEMBL1169598
 IC50 4.8 4.785 15848.9 2
Unchecked
CHEMBL612545
 IC50 4.8 4.785 15848.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 15848.93 nM 4.8 Inhibition of Influenza A (A/California/04/2009) (H1N1) clinical isolate N-termi... 30351002
Polymerase acidic protein IC50 = 15848.93 nM 4.8 Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease... 27291165
Unchecked IC50 = 17100.0 nM 4.77 Inhibition of Influenza A (A/California/04/2009) (H1N1) clinical isolate N-termi... 30351002
Polymerase acidic protein IC50 = 17100.0 nM 4.77 Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease... 27291165

Literature References

PubMed DOI Target Context # Activities
8809155 10.1021/jm960220g ADMET 4
27291165 10.1021/acs.jmedchem.6b00628 Polymerase acidic protein 4
19056147 10.1016/j.ejmech.2008.10.022 Pseudomonas aeruginosa 2
30351002 10.1021/acs.jmedchem.8b01363 Unchecked 2
19056147 10.1016/j.ejmech.2008.10.022 Staphylococcus aureus 2
19056147 10.1016/j.ejmech.2008.10.022 Candida albicans 2
21189019 10.1021/jm101266s Tyrosinase 1
21189019 10.1021/jm101266s Matrix metalloproteinase-9 1
21189019 10.1021/jm101266s Interstitial collagenase 1
21189019 10.1021/jm101266s Lethal factor 1
21189019 10.1021/jm101266s 72 kDa type IV collagenase 1
21189019 10.1021/jm101266s Stromelysin-1 1
21189019 10.1021/jm101266s Polyunsaturated fatty acid 5-lipoxygenase 1
19056147 10.1016/j.ejmech.2008.10.022 Listeria monocytogenes 1
21189019 10.1021/jm101266s Nitric oxide synthase, inducible 1
21189019 10.1021/jm101266s Neutrophil collagenase 1
19056147 10.1016/j.ejmech.2008.10.022 Bacillus subtilis 1
19056147 10.1016/j.ejmech.2008.10.022 Salmonella enterica subsp. enterica 1
19056147 10.1016/j.ejmech.2008.10.022 Escherichia coli 1
19056147 10.1016/j.ejmech.2008.10.022 Aspergillus flavus 1

Data from ChEMBL 36 via Core Engine