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Compound Detail

CHEMBL128390

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CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4cccnc4oc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL128390
Phase Preclinical
Structure Type MOL
InChI Key YMUNYIHDWCEAKU-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

531.6
MW (Da)
6.30
ALogP
7
HBA
1
HBD
93.9
PSA (Ų)
0.15
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H37N3O5
MW 531.65
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -0.79

Activity Summary

IC50 8 meas. best 9.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 9.16 9.16 0.7 1
Acetylcholinesterase
CHEMBL220
 IC50 7.89 7.635 13.0 2
Acetylcholinesterase
CHEMBL3199
 IC50 7.38 7.38 42.0 1
Fatty-acid amide hydrolase 1
CHEMBL3229
 IC50 6.69 6.0625 202.1 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 0.69 nM 9.16 Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pre... 27309570
Acetylcholinesterase IC50 = 13.0 nM 7.89 Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthioc... 27309570
Acetylcholinesterase IC50 = 42.0 nM 7.38 Inhibition of rat acetylcholinesterase (AChE) 9767635
Acetylcholinesterase IC50 = 42.0 nM 7.38 Inhibition of acetylcholinesterase (unknown origin) -
Fatty-acid amide hydrolase 1 IC50 = 202.1 nM 6.69 Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine... 27309570
Fatty-acid amide hydrolase 1 IC50 = 400.0 nM 6.4 Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-ananda... 24900454
Fatty-acid amide hydrolase 1 IC50 = 2210.0 nM 5.66 Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-ananda... 24900454
Fatty-acid amide hydrolase 1 IC50 = 3134.0 nM 5.5 Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine... 27309570

Literature References

PubMed DOI Target Context # Activities
24900454 10.1021/ml200313p Fatty-acid amide hydrolase 1 2
27309570 10.1021/acs.jmedchem.6b00609 Acetylcholinesterase 2
27309570 10.1021/acs.jmedchem.6b00609 Cholinesterase 2
27309570 10.1021/acs.jmedchem.6b00609 Fatty-acid amide hydrolase 1 2
9767635 10.1021/jm9810046 Acetylcholinesterase 1
- 10.1007/s00044-010-9373-7 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine