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Compound Detail

CHEMBL173309

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CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL173309
Phase Preclinical
Structure Type MOL
InChI Key VJXLWYGKZGTXAF-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

695.0
MW (Da)
8.43
ALogP
6
HBA
0
HBD
65.6
PSA (Ų)
0.08
QED
2
Ro5 Violations
29
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H70N4O4
MW 695.05
Aromatic Rings 2
Heavy Atoms 50
NP-Likeness -0.56

Activity Summary

IC50 7 meas. best 7.79
Ki 1 meas. best 7.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 Ki 7.91 7.91 12.2 1
Acetylcholinesterase
CHEMBL220
 IC50 7.79 7.76 16.1 5
Cholinesterase
CHEMBL1914
 IC50 5.65 5.65 2238.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase Ki = 12.2 nM 7.91 Inhibitory activity of compound against acetylcholinesterase from human erythroc... 12620072
Acetylcholinesterase IC50 = 16.22 nM 7.79 Inhibitory concentration of compound against acetylcholinesterase from human ery... 12620072
Acetylcholinesterase IC50 = 16.1 nM 7.79 Inhibition of human recombinant AChE by Ellman's assay 18954037
Acetylcholinesterase IC50 = 17.38 nM 7.76 Inhibitory concentration of compound against acetylcholinesterase from human ery... 12620072
Acetylcholinesterase IC50 = 18.62 nM 7.73 Inhibitory concentration against acetylcholinesterase from human erythrocytes 12620072
Acetylcholinesterase IC50 = 18.62 nM 7.73 Inhibitory concentration of compound against acetylcholinesterase from human ery... 12620072
Cholinesterase IC50 = 2238.72 nM 5.65 Inhibitory concentration against butyrylcholinesterase from human serum 12620072
Cholinesterase IC50 = 2250.0 nM 5.65 Inhibition of human serum BChE by Ellman's assay 18954037

Literature References

PubMed DOI Target Context # Activities
12620072 10.1021/jm021055+ Acetylcholinesterase 5
18954037 10.1021/jm8009684 Acetylcholinesterase 2
12620072 10.1021/jm021055+ Cholinesterase 1
12620072 10.1021/jm021055+ Cholinesterases; ACHE & BCHE 1
12620072 10.1021/jm021055+ Cavia porcellus 1
12620072 10.1021/jm021055+ ADMET 1
12620072 10.1021/jm021055+ Muscarinic acetylcholine receptor M2 1
18954037 10.1021/jm8009684 Amyloid-beta precursor protein 1
18954037 10.1021/jm8009684 Cholinesterase 1

Data from ChEMBL 36 via Core Engine