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Compound Detail

CHEMBL456228

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Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(Oc4c(O)cc(O)cc4O)cc2O3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL456228
Phase Preclinical
Structure Type MOL
InChI Key JLEVVQRBEATTCM-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

496.4
MW (Da)
4.81
ALogP
12
HBA
8
HBD
198.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H16O12
MW 496.38
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness 1.16

Activity Summary

IC50 8 meas. best 5.07
Ki 2 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 Ki 5.14 5.14 7200.0 1
Beta-secretase 1
CHEMBL4822
 IC50 5.07 5.07 8590.0 1
Radical scavenging activity
CHEMBL613712
 IC50 4.73 4.73 18640.0 1
Replicase polyprotein 1ab
CHEMBL5118
 Ki 4.71 4.71 19300.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.66 4.5667 21900.0 3
Replicase polyprotein 1ab
CHEMBL5118
 IC50 4.38 4.38 42100.0 1
Unchecked
CHEMBL612545
 IC50 4.38 4.38 42100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 Ki = 7200.0 nM 5.14 Noncompetitive inhibition of human recombinant BACE1 after 60 mins by Dixon plot... 20462757
Beta-secretase 1 IC50 = 8590.0 nM 5.07 Inhibition of human recombinant BACE1 after 60 mins by FRET assay 20462757
Radical scavenging activity IC50 = 18640.0 nM 4.73 Antioxidant activity assessed as DPPH radical scavenging activity 19201199
Replicase polyprotein 1ab Ki = 19300.0 nM 4.71 Competitive inhibition of C-terminal His6-tagged recombinant SARS coronavirus 3C... 23647823
NON-PROTEIN TARGET IC50 = 21900.0 nM 4.66 Antioxidant activity assessed as superoxide radical scavenging activity 19201199
NON-PROTEIN TARGET IC50 = 22700.0 nM 4.64 Antioxidant activity assessed as APPH generated peroxyl radical scavenging forma... 19201199
NON-PROTEIN TARGET IC50 = 39600.0 nM 4.4 Antioxidant activity assessed as Fenton system generated hydroxyl radical scaven... 19201199
Replicase polyprotein 1ab IC50 = 42100.0 nM 4.38 Inhibition of C-terminal His6-tagged recombinant SARS coronavirus 3C-like protea... 23647823
Unchecked IC50 = 42100.0 nM 4.38 Inhibition of SARS-CoV-2 3c-like protease 32810751

Literature References

PubMed DOI Target Context # Activities
23647823 10.1016/j.bmc.2013.04.026 Replicase polyprotein 1ab 6
19201199 10.1016/j.bmc.2009.01.031 RAW264.7 4
19201199 10.1016/j.bmc.2009.01.031 NON-PROTEIN TARGET 3
20462757 10.1016/j.bmcl.2010.04.093 Beta-secretase 1 3
19201199 10.1016/j.bmc.2009.01.031 Radical scavenging activity 1
19201199 10.1016/j.bmc.2009.01.031 MRC5 1
19201199 10.1016/j.bmc.2009.01.031 HL-60 1
23647823 10.1016/j.bmc.2013.04.026 Vero 1
23647823 10.1016/j.bmc.2013.04.026 Unchecked 1
32810751 10.1016/j.ejmech.2020.112711 Unchecked 1

Data from ChEMBL 36 via Core Engine