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Compound Detail

CHEMBL5270046

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O=c1c(/C=N/Nc2ccc(C(F)(F)F)cc2)coc2c1ccc1oc(-c3ccc(Cl)cc3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5270046
Phase Preclinical
Structure Type MOL
InChI Key LCMWUFLTMJGHMS-PNQUVVCRSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

482.9
MW (Da)
7.32
ALogP
5
HBA
1
HBD
67.7
PSA (Ų)
0.22
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H14ClF3N2O3
MW 482.85
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -0.67

Activity Summary

IC50 11 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 5.3 5.285 5000.0 2
Cholinesterase
CHEMBL1914
 IC50 5.0 5.0 10000.0 1
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 5.0 4.99 10000.0 2
Beta-secretase 1
CHEMBL4822
 IC50 4.87 4.86 13600.0 2
Polyunsaturated fatty acid lipoxygenase ALOX15
CHEMBL2903
 IC50 4.83 4.83 14900.0 1
Unchecked
CHEMBL612545
 IC50 4.82 4.82 15000.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 4.54 4.54 28500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 5000.0 nM 5.3 Inhibition of recombinant human AChE using acetylthiocholine as substrate preinc... 35434628
Acetylcholinesterase IC50 = 5400.0 nM 5.27 Inhibition of AChE (unknown origin) 33984802
Cholinesterase IC50 = 10000.0 nM 5.0 Inhibition of recombinant human BuChE using butyrylthiocholine as substrate prei... 35434628
Prostaglandin G/H synthase 2 IC50 = 10000.0 nM 5.0 Inhibition of COX2 (unknown origin) using arachidonic acid as substrate preincub... 35434628
Prostaglandin G/H synthase 2 IC50 = 10400.0 nM 4.98 Inhibition of COX2 (unknown origin) 35434628
Beta-secretase 1 IC50 = 13600.0 nM 4.87 Inhibition of BACE1 (unknown origin) 33984802
Beta-secretase 1 IC50 = 14000.0 nM 4.85 Inhibition of recombinant human BACE-1 expressed in baculovirus using Rh-EVNLDAE... 35434628
Polyunsaturated fatty acid lipoxygenase ALOX15 IC50 = 14900.0 nM 4.83 Inhibition of LOX15 (unknown origin) 35434628
Unchecked IC50 = 15000.0 nM 4.82 Inhibition of soybean LOX15 using arachidonic acid preincubated for 5 mins follo... 35434628
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 28500.0 nM 4.54 Inhibition of LOX5 (unknown origin) 35434628
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 29000.0 nM 4.54 Inhibition of human LOX5 using arachidonic acid preincubated for 10 mins followe... 35434628

Literature References

PubMed DOI Target Context # Activities
35434628 10.1039/d1md00394a Polyunsaturated fatty acid 5-lipoxygenase 2
35434628 10.1039/d1md00394a Prostaglandin G/H synthase 2 2
35434628 10.1039/d1md00394a Polyunsaturated fatty acid lipoxygenase ALOX15 1
35434628 10.1039/d1md00394a Beta-secretase 1 1
35434628 10.1039/d1md00394a Acetylcholinesterase 1
35434628 10.1039/d1md00394a Cholinesterase 1
35434628 10.1039/d1md00394a Unchecked 1
33984802 10.1016/j.ejmech.2021.113492 Acetylcholinesterase 1
33984802 10.1016/j.ejmech.2021.113492 Beta-secretase 1 1

Data from ChEMBL 36 via Core Engine