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Compound Detail

CHEMBL322343

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CCC1=CC2Cc3nc4cc(C)ccc4c(N)c3C(C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL322343
Phase Preclinical
Structure Type MOL
InChI Key FWOPZBFHVIAVRG-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

278.4
MW (Da)
4.51
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N2
MW 278.40
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.09

Activity Summary

IC50 10 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4768
 IC50 8.35 7.795 4.5 6
Cholinesterase
CHEMBL1914
 IC50 6.94 6.69 115.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 4.5 nM 8.35 Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes 10464010
Acetylcholinesterase IC50 = 4.467 nM 8.35 In vitro inhibitory activity against bovine acetylcholinesterase 15317459
Acetylcholinesterase IC50 = 12.0 nM 7.92 Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes 10464010
Acetylcholinesterase IC50 = 12.0 nM 7.92 Compound was evaluated for the inhibition of acetylcholinesterase of bovine eryt... 11101357
Acetylcholinesterase IC50 = 12.0 nM 7.92 Inhibition of bovine erythrocyte AChE 17154513
Cholinesterase IC50 = 115.0 nM 6.94 Inhibition of butyrylcholinesterase (BChE) activity in human serum 10464010
Cholinesterase IC50 = 208.0 nM 6.68 Inhibition of butyrylcholinesterase (BChE) activity in human serum 10464010
Cholinesterase IC50 = 208.0 nM 6.68 Inhibition of butyrylcholinesterase (BChE) in human serum 11101357
Cholinesterase IC50 = 347.0 nM 6.46 Inhibition of butyrylcholinesterase (BChE) activity in human serum 10464010
Acetylcholinesterase IC50 = 485.0 nM 6.31 Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes 10464010

Literature References

PubMed DOI Target Context # Activities
11101357 10.1021/jm000980y Acetylcholinesterase 4
10464010 10.1021/jm980620z Acetylcholinesterase 3
10464010 10.1021/jm980620z Cholinesterase 3
10464010 10.1021/jm980620z NON-PROTEIN TARGET 3
10464010 10.1021/jm980620z Unchecked 3
11101357 10.1021/jm000980y Cholinesterase 1
11101357 10.1021/jm000980y Unchecked 1
15317459 10.1021/jm049877p Acetylcholinesterase 1
17154513 10.1021/jm060945c Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine