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Compound Detail

CHEMBL4524111

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CC1=C[C@@H]2Cc3nc4cc(F)ccc4c(N)c3[C@H](C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4524111
Phase Preclinical
Structure Type MOL
InChI Key CPGLYAIYMGVIIO-WDEREUQCSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

268.3
MW (Da)
3.95
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17FN2
MW 268.33
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.09

Activity Summary

IC50 12 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4768
 IC50 8.46 7.9171 3.5 7
Acetylcholinesterase
CHEMBL220
 IC50 8.34 8.34 4.6 1
Cholinesterase
CHEMBL1914
 IC50 6.86 6.4525 138.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 3.49 nM 8.46 Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes 10464010
Acetylcholinesterase IC50 = 3.467 nM 8.46 In vitro inhibitory activity against bovine acetylcholinesterase 15317459
Acetylcholinesterase IC50 = 3.49 nM 8.46 Inhibition of bovine erythrocyte AChE 17154513
Acetylcholinesterase IC50 = 4.58 nM 8.34 Inhibition of acetylcholinesterase isolated from Human erythrocytes. 11101357
Acetylcholinesterase IC50 = 8.5 nM 8.07 Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes 10464010
Acetylcholinesterase IC50 = 8.5 nM 8.07 Compound was evaluated for the inhibition of acetylcholinesterase of bovine eryt... 11101357
Acetylcholinesterase IC50 = 8.51 nM 8.07 Inhibition of bovine erythrocyte AChE 17154513
Cholinesterase IC50 = 138.0 nM 6.86 Inhibition of butyrylcholinesterase (BChE) activity in human serum 10464010
Cholinesterase IC50 = 197.0 nM 6.71 Inhibition of butyrylcholinesterase (BChE) activity in human serum 10464010
Cholinesterase IC50 = 197.0 nM 6.71 Inhibition of butyrylcholinesterase (BChE) in human serum 11101357
Acetylcholinesterase IC50 = 1480.0 nM 5.83 Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes 10464010
Cholinesterase IC50 = 2930.0 nM 5.53 Inhibition of butyrylcholinesterase (BChE) activity in human serum 10464010

Literature References

PubMed DOI Target Context # Activities
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 Acetylcholinesterase 2
11101357 10.1021/jm000980y Unchecked 2
17154513 10.1021/jm060945c Acetylcholinesterase 2
10602696 10.1021/jm990371u Acetylcholinesterase 1
11101357 10.1021/jm000980y Cholinesterase 1
11101357 10.1021/jm000980y Cholinesterases; ACHE & BCHE 1
15317459 10.1021/jm049877p Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine