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Compound Detail

CHEMBL228045

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O=C(O)/C=C/c1cc(O)c(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL228045
Phase Preclinical
Structure Type MOL
InChI Key ACEAELOMUCBPJP-OWOJBTEDSA-N
8
Targets
14
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

196.2
MW (Da)
0.90
ALogP
4
HBA
4
HBD
98.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C9H8O5
MW 196.16
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 1.15

Activity Summary

IC50 12 meas. best 6.75
EC50 2 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mus musculus
CHEMBL375
 IC50 6.75 6.75 180.0 1
Staphylococcus epidermidis
CHEMBL353
 EC50 6.2 6.2 630.0 1
Staphylococcus aureus
CHEMBL352
 EC50 5.9 5.9 1260.0 1
No relevant target
CHEMBL2362975
 IC50 5.34 5.165 4600.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.14 5.14 7200.0 1
Radical scavenging activity
CHEMBL613712
 IC50 4.93 4.93 11800.0 1
Neutrophil
CHEMBL613710
 IC50 4.72 4.72 19000.0 1
C2BBe1
CHEMBL2366283
 IC50 4.41 4.2333 39100.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mus musculus IC50 = 180.0 nM 6.75 Antihemorrhagic activity in ddY mouse assessed as inhibition of Protobothrops fl... 21388814
Staphylococcus epidermidis EC50 = 630.0 nM 6.2 Antibacterial activity against Staphylococcus epidermidis 17035037
Staphylococcus aureus EC50 = 1260.0 nM 5.9 Antibacterial activity against Staphylococcus aureus 17035037
No relevant target IC50 = 4600.0 nM 5.34 Antioxidant activity assessed as ABTS radical scavenging activity measured after... 30784884
NON-PROTEIN TARGET IC50 = 7200.0 nM 5.14 Antioxidant activity assessed as inhibition of ABTS radical formation for 15 min... 23357310
No relevant target IC50 = 10300.0 nM 4.99 Antioxidant activity assessed as DPPH radical scavenging activity measured after... 30784884
Radical scavenging activity IC50 = 11800.0 nM 4.93 Antioxidant activity assessed as inhibition of DPPH radical formation measured e... 23357310
Neutrophil IC50 = 19000.0 nM 4.72 Inhibition of phorbol myristate acetate-induced human neutrophils oxidative burs... 27290693
C2BBe1 IC50 = 39100.0 nM 4.41 Cytotoxicity against human C2BBe1 cells assessed as reduction in cell proliferat... 27290693
C2BBe1 IC50 = 58900.0 nM 4.23 Cytotoxicity against human C2BBe1 cells assessed as reduction in cell proliferat... 27290693
C2BBe1 IC50 = 87900.0 nM 4.06 Cytotoxicity against human C2BBe1 cells assessed as reduction in cell proliferat... 27290693

Literature References

PubMed DOI Target Context # Activities
27290693 10.1016/j.bmc.2016.05.065 C2BBe1 5
27290693 10.1016/j.bmc.2016.05.065 WiDr 4
30784884 10.1016/j.ejmech.2019.01.055 No relevant target 4
23357310 10.1016/j.ejmech.2012.12.049 NON-PROTEIN TARGET 2
23357310 10.1016/j.ejmech.2012.12.049 Radical scavenging activity 2
17035037 10.1016/j.bmc.2006.09.034 Staphylococcus epidermidis 1
17035037 10.1016/j.bmc.2006.09.034 Staphylococcus aureus 1
21388814 10.1016/j.bmc.2011.02.013 Mus musculus 1
27290693 10.1016/j.bmc.2016.05.065 Neutrophil 1
27290693 10.1016/j.bmc.2016.05.065 ADMET 1
28415050 10.1016/j.ejmech.2017.03.061 No relevant target 1
30771602 10.1016/j.ejmech.2019.02.006 Unchecked 1

Data from ChEMBL 36 via Core Engine