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Compound Detail

CHEMBL219405

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CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1ccc([N+](=O)[O-])cc1)CCCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219405
Phase Preclinical
Structure Type MOL
InChI Key QTWUJCCPMWZOOB-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
3.85
ALogP
7
HBA
2
HBD
120.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N4O4
MW 408.46
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.95

Activity Summary

IC50 6 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 6.51 6.51 309.0 2
Acetylcholinesterase
CHEMBL4078
 IC50 6.22 6.22 600.0 2
Cholinesterase
CHEMBL1914
 IC50 4.46 4.46 34400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 309.0 nM 6.51 Inhibition of human erythrocyte AChE 17181144
Acetylcholinesterase IC50 = 309.0 nM 6.51 Inhibition of human serum AChE by Ellman's method 19374444
Acetylcholinesterase IC50 = 600.0 nM 6.22 Inhibition of Electrophorus electricus AChE 17181144
Acetylcholinesterase IC50 = 600.0 nM 6.22 Inhibition of electric eel AChE by Rappaport method 19374444
Cholinesterase IC50 = 34400.0 nM 4.46 Inhibition of human serum BuChE 17181144
Cholinesterase IC50 = 34400.0 nM 4.46 Inhibition of human serum BChE by Ellman's method 19374444

Literature References

PubMed DOI Target Context # Activities
17181144 10.1021/jm061047j SH-SY5Y 4
17181144 10.1021/jm061047j Acetylcholinesterase 2
17181144 10.1021/jm061047j Unchecked 2
19374444 10.1021/jm801292b SH-SY5Y 2
19374444 10.1021/jm801292b Acetylcholinesterase 2
17181144 10.1021/jm061047j Cholinesterase 1
19374444 10.1021/jm801292b Cholinesterases; ACHE & BCHE 1
19374444 10.1021/jm801292b ADMET 1
19374444 10.1021/jm801292b Voltage-gated L-type calcium channel 1
19374444 10.1021/jm801292b Cholinesterase 1

Data from ChEMBL 36 via Core Engine