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Compound Detail

CHEMBL4789142

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CON(C)C(=O)Oc1ccc(-c2cc(=O)c3c(O)cc(OC(=O)N(C)OC)cc3o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4789142
Phase Preclinical
Structure Type MOL
InChI Key MAYVYUJUNJKXFY-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

444.4
MW (Da)
3.15
ALogP
9
HBA
1
HBD
128.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N2O9
MW 444.40
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.35

Activity Summary

IC50 6 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3199
 IC50 5.17 5.1 6800.0 2
Acetylcholinesterase
CHEMBL220
 IC50 4.99 4.99 10200.0 1
Butyrylcholinesterase
CHEMBL3403
 IC50 4.76 4.735 17200.0 2
Cholinesterase
CHEMBL1914
 IC50 4.65 4.65 22600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 6800.0 nM 5.17 Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate measur... 31865014
Acetylcholinesterase IC50 = 9300.0 nM 5.03 Inhibition of rat cortex AChE using acetylthiocholine as substrate incubated for... 35065231
Acetylcholinesterase IC50 = 10200.0 nM 4.99 Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrat... 31865014
Butyrylcholinesterase IC50 = 17200.0 nM 4.76 Inhibition of rat serum BChE using acetylthiocholine iodide as substrate measure... 31865014
Butyrylcholinesterase IC50 = 19700.0 nM 4.71 Inhibition of rat serum Butyrylcholine esterase using butyrylthiocholine as subs... 35065231
Cholinesterase IC50 = 22600.0 nM 4.65 Inhibition of human serum BChE using acetylthiocholine iodide as substrate measu... 31865014

Literature References

PubMed DOI Target Context # Activities
31865014 10.1016/j.ejmech.2019.111958 Acetylcholinesterase 3
31865014 10.1016/j.ejmech.2019.111958 Amyloid-beta precursor protein 2
31865014 10.1016/j.ejmech.2019.111958 Unchecked 2
31865014 10.1016/j.ejmech.2019.111958 No relevant target 1
31865014 10.1016/j.ejmech.2019.111958 Butyrylcholinesterase 1
31865014 10.1016/j.ejmech.2019.111958 Acetylcholinesterase and butyrylcholinesterase (AChE and BChE) 1
31865014 10.1016/j.ejmech.2019.111958 Cholinesterase 1
31865014 10.1016/j.ejmech.2019.111958 Cholinesterases; ACHE & BCHE 1
35065231 10.1016/j.bmcl.2022.128574 No relevant target 1
35065231 10.1016/j.bmcl.2022.128574 Acetylcholinesterase 1
35065231 10.1016/j.bmcl.2022.128574 Butyrylcholinesterase 1
35065231 10.1016/j.bmcl.2022.128574 Unchecked 1

Data from ChEMBL 36 via Core Engine