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Compound Detail

CHEMBL440526

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CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccc(=O)oc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL440526
Phase Preclinical
Structure Type MOL
InChI Key FTRXEEOTFGUKHN-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
5.75
ALogP
6
HBA
1
HBD
81.0
PSA (Ų)
0.23
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36N2O5
MW 480.61
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.64

Activity Summary

IC50 9 meas. best 8.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 8.87 8.87 1.4 1
Acetylcholinesterase
CHEMBL3199
 IC50 8.7 8.295 2.0 2
Fatty-acid amide hydrolase 1
CHEMBL3229
 IC50 7.54 6.8275 28.5 4
Acetylcholinesterase
CHEMBL220
 IC50 7.43 7.43 37.4 1
Butyrylcholinesterase
CHEMBL3403
 IC50 7.19 7.19 65.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 1.36 nM 8.87 Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pre... 27309570
Acetylcholinesterase IC50 = 2.0 nM 8.7 Inhibitory concentration against rat brain acetylcholinesterase AChE 9767635
Acetylcholinesterase IC50 = 13.0 nM 7.89 Inhibition of rat acetylcholinesterase (AChE) 9767635
Fatty-acid amide hydrolase 1 IC50 = 28.5 nM 7.54 Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine... 27309570
Acetylcholinesterase IC50 = 37.4 nM 7.43 Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthioc... 27309570
Butyrylcholinesterase IC50 = 65.0 nM 7.19 Inhibition of isolated Butyrylcholinesterase (BuChE ) 9767635
Fatty-acid amide hydrolase 1 IC50 = 161.4 nM 6.79 Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine... 27309570
Fatty-acid amide hydrolase 1 IC50 = 170.0 nM 6.77 Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-ananda... 24900454
Fatty-acid amide hydrolase 1 IC50 = 620.0 nM 6.21 Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-ananda... 24900454

Literature References

PubMed DOI Target Context # Activities
27309570 10.1021/acs.jmedchem.6b00609 Acetylcholinesterase 4
27309570 10.1021/acs.jmedchem.6b00609 Cholinesterase 4
9767635 10.1021/jm9810046 Acetylcholinesterase 2
24900454 10.1021/ml200313p Fatty-acid amide hydrolase 1 2
27309570 10.1021/acs.jmedchem.6b00609 Fatty-acid amide hydrolase 1 2
27309570 10.1021/acs.jmedchem.6b00609 SH-SY5Y 2
9767635 10.1021/jm9810046 Butyrylcholinesterase 1
9767635 10.1021/jm9810046 Cholinesterases; ACHE & BCHE 1
27309570 10.1021/acs.jmedchem.6b00609 Unchecked 1

Data from ChEMBL 36 via Core Engine