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Compound Detail

CHEMBL1272251

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O=C1C[C@@H](c2cc(O)cc(O)c2)Oc2cc(O)cc(O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1272251
Phase Preclinical
Structure Type MOL
InChI Key AYHOUUNTAVCXBN-ZDUSSCGKSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

288.2
MW (Da)
2.22
ALogP
6
HBA
4
HBD
107.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H12O6
MW 288.25
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 1.83

Activity Summary

EC50 3 meas. best 4.79
IC50 2 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.85 4.85 14000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.79 4.79 16320.0 1
Radical scavenging activity
CHEMBL613712
 EC50 4.49 4.49 32150.0 1
Pancreatic triacylglycerol lipase
CHEMBL1687677
 IC50 4.09 4.09 81800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 14000.0 nM 4.85 Inhibition of LPS/INF-gamma-stimulated nitric oxide production in mouse RAW264.7... 27955927
NON-PROTEIN TARGET EC50 = 16320.0 nM 4.79 Antioxidant activity assessed as ABTS radical scavenging activity 20932762
Radical scavenging activity EC50 = 32150.0 nM 4.49 Antioxidant activity of the compound assessed as DPPH radical scavenging activit... 20932762
Pancreatic triacylglycerol lipase IC50 = 81800.0 nM 4.09 Inhibition of porcine pancreatic lipase pre-incubated for 15 mins before p-nitro... 26227773

Literature References

PubMed DOI Target Context # Activities
20932762 10.1016/j.bmcl.2010.09.086 NON-PROTEIN TARGET 2
26227773 10.1016/j.bmcl.2015.07.017 Pancreatic triacylglycerol lipase 2
20932762 10.1016/j.bmcl.2010.09.086 Radical scavenging activity 1
20932762 10.1016/j.bmcl.2010.09.086 H9c2 1
23642481 10.1016/j.bmcl.2013.04.013 Pancreatic triacylglycerol lipase 1
23743282 10.1016/j.bmcl.2013.04.032 ADMET 1
23743282 10.1016/j.bmcl.2013.04.032 NON-PROTEIN TARGET 1
27955927 10.1016/j.bmc.2016.11.055 RAW264.7 1
32118424 10.1021/acs.jnatprod.9b01120 RAW264.7 1

Data from ChEMBL 36 via Core Engine