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Compound Detail

CHEMBL5270908

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COc1ccc(-c2cc3cc4c(=O)c(C=O)coc4cc3o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5270908
Phase Preclinical
Structure Type MOL
InChI Key XAYKMQRPZRNJNL-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

320.3
MW (Da)
4.03
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12O5
MW 320.30
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness 0.35

Activity Summary

IC50 8 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 5.3 5.3 5000.0 1
Polyunsaturated fatty acid lipoxygenase ALOX15
CHEMBL2903
 IC50 5.02 5.02 9600.0 1
Acetylcholinesterase
CHEMBL220
 IC50 5.0 5.0 10000.0 1
Unchecked
CHEMBL612545
 IC50 5.0 5.0 10000.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 4.82 4.82 15000.0 2
No relevant target
CHEMBL2362975
 IC50 4.75 4.745 18000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 5000.0 nM 5.3 Inhibition of recombinant human BuChE using butyrylthiocholine as substrate prei... 35434628
Polyunsaturated fatty acid lipoxygenase ALOX15 IC50 = 9600.0 nM 5.02 Inhibition of LOX15 (unknown origin) 35434628
Acetylcholinesterase IC50 = 10000.0 nM 5.0 Inhibition of recombinant human AChE using acetylthiocholine as substrate preinc... 35434628
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of soybean LOX15 using arachidonic acid preincubated for 5 mins follo... 35434628
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 15300.0 nM 4.82 Inhibition of LOX5 (unknown origin) 35434628
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 15000.0 nM 4.82 Inhibition of human LOX5 using arachidonic acid preincubated for 10 mins followe... 35434628
No relevant target IC50 = 18000.0 nM 4.75 Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... 35434628
No relevant target IC50 = 18100.0 nM 4.74 Antioxidant activity assessed as DPPH radical scavenging activity 35434628

Literature References

PubMed DOI Target Context # Activities
35434628 10.1039/d1md00394a Polyunsaturated fatty acid 5-lipoxygenase 2
35434628 10.1039/d1md00394a No relevant target 2
35434628 10.1039/d1md00394a Polyunsaturated fatty acid lipoxygenase ALOX15 1
35434628 10.1039/d1md00394a Acetylcholinesterase 1
35434628 10.1039/d1md00394a Cholinesterase 1
35434628 10.1039/d1md00394a Unchecked 1

Data from ChEMBL 36 via Core Engine