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Compound Detail

CHEMBL507378

DEMETHYLENATED PIPERIC ACID
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O=C(O)/C=C/C=C/c1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL507378
Name DEMETHYLENATED PIPERIC ACID
Phase Preclinical
Structure Type MOL
InChI Key QJTJIOCQLSVOMY-ZPUQHVIOSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

206.2
MW (Da)
1.75
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H10O4
MW 206.20
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 1.41

Activity Summary

IC50 3 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 IC50 5.6 5.1 2500.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target IC50 = 2500.0 nM 5.6 Antioxidant activity assessed as galvinoxyl radical scavenging activity measured... -
No relevant target IC50 = 11100.0 nM 4.96 Antioxidant activity assessed as ABTS radical scavenging activity by spectrophot... -
No relevant target IC50 = 18200.0 nM 4.74 Antioxidant activity assessed as DPPH radical scavenging activity measured every... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C5MD00018A No relevant target 4
36116233 10.1016/j.ejmech.2022.114740 SH-SY5Y 4
- 10.1039/C5MD00018A SH-SY5Y 3
36116233 10.1016/j.ejmech.2022.114740 Catechol O-methyltransferase 3
18201805 10.1016/j.ejmech.2007.11.027 Micrococcus 2
18201805 10.1016/j.ejmech.2007.11.027 Staphylococcus saprophyticus 2
18201805 10.1016/j.ejmech.2007.11.027 Enterobacter cloacae 2
36116233 10.1016/j.ejmech.2022.114740 No relevant target 2
18201805 10.1016/j.ejmech.2007.11.027 Klebsiella aerogenes 1
18201805 10.1016/j.ejmech.2007.11.027 Escherichia coli 1
18201805 10.1016/j.ejmech.2007.11.027 Candida albicans 1
36116233 10.1016/j.ejmech.2022.114740 Amine oxidase [flavin-containing] A 1
36116233 10.1016/j.ejmech.2022.114740 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine