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Compound Detail

CHEMBL109037

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NC(Cc1cc(O)c(O)cc1O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL109037
Phase Preclinical
Structure Type MOL
InChI Key YLKRUSPZOTYMAT-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

213.2
MW (Da)
-0.24
ALogP
5
HBA
5
HBD
124.0
PSA (Ų)
0.35
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C9H11NO5
MW 213.19
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 1.42

Activity Summary

IC50 9 meas. best 6.96
EC50 1 meas. best 4.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA repair nuclease/redox regulator APEX1
CHEMBL5619
 IC50 6.96 6.96 110.0 2
DNA repair protein RAD52 homolog
CHEMBL2362978
 IC50 5.96 5.96 1100.0 1
Unchecked
CHEMBL612545
 IC50 5.18 4.65 6600.0 4
Bile acid receptor
CHEMBL2047
 IC50 5.1 5.1 7920.0 1
Hepatitis B virus
CHEMBL613497
 EC50 4.79 4.79 16100.0 1
Hepatitis B virus
CHEMBL613497
 IC50 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA repair nuclease/redox regulator APEX1 IC50 = 110.0 nM 6.96 Inhibition of human APE1 after 25 mins by fluorescence assay 25280182
DNA repair nuclease/redox regulator APEX1 IC50 = 110.0 nM 6.96 Inhibition of human APE1 preincubated for 15 mins followed by substrate addition... 28161249
DNA repair protein RAD52 homolog IC50 = 1100.0 nM 5.96 Inhibition of FAM-conjugated ssDNA binding to His-tagged wild type RAD52 (unknow... 33135887
Unchecked IC50 = 6600.0 nM 5.18 Inhibition of HBV RNA polymerase 37216809
Unchecked IC50 = 7050.0 nM 5.15 Inhibition of pre-miR-21 (unknown origin) by FP assay 31931338
Bile acid receptor IC50 = 7920.0 nM 5.1 Antagonist activity at human GTS-tagged FXR after 20 mins by TR-FRET assay 23688559
Hepatitis B virus EC50 = 16100.0 nM 4.79 Antiviral activity against HBV transfected in human HB611 cells 37216809
Hepatitis B virus IC50 = 21000.0 nM 4.68 Antiviral activity against HBV transfected in human HB611 cells assessed as redu... 37216809
Unchecked IC50 = 58000.0 nM 4.24 Inhibition of Aspergillus fumigatus AGM1 29294275
Unchecked IC50 = 92980.0 nM 4.03 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Literature References

PubMed DOI Target Context # Activities
23688559 10.1016/j.bmc.2013.04.069 Bile acid receptor 2
30852084 10.1016/j.bmcl.2019.02.028 GroEL/GroES 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
33135887 10.1021/acs.jmedchem.0c00766 DNA repair protein RAD52 homolog 2
37216809 10.1016/j.ejmech.2023.115455 Unchecked 2
37216809 10.1016/j.ejmech.2023.115455 Hepatitis B virus 2
9379437 10.1021/jm950028z Glutamate receptor ionotropic, AMPA 1
9379437 10.1021/jm950028z ADMET 1
23688559 10.1016/j.bmc.2013.04.069 Nuclear receptor subfamily 1 group I member 2 1
25280182 10.1021/jm500865u DNA repair nuclease/redox regulator APEX1 1
28161249 10.1016/j.bmc.2017.01.028 DNA repair nuclease/redox regulator APEX1 1
29294275 10.1021/acs.jmedchem.7b01413 Unchecked 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
31931338 10.1016/j.ejmech.2019.112008 Unchecked 1
- 10.6019/EOS300041 Replicase polyprotein 1ab 1
- 10.6019/EOS300044 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine