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Compound Detail

CHEMBL322281

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CC1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL322281
Phase Preclinical
Structure Type MOL
InChI Key NQPUWKFWGHITSP-UHFFFAOYSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
3.81
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N2
MW 250.34
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.32

Activity Summary

IC50 12 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4768
 IC50 7.33 7.1286 46.8 7
Cholinesterase
CHEMBL1914
 IC50 7.05 6.8375 89.0 4
Acetylcholinesterase
CHEMBL3199
 IC50 6.75 6.75 176.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 47.1 nM 7.33 Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes 10464010
Acetylcholinesterase IC50 = 46.77 nM 7.33 In vitro inhibitory activity against bovine acetylcholinesterase 15317459
Acetylcholinesterase IC50 = 65.0 nM 7.19 Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes 10464010
Acetylcholinesterase IC50 = 65.0 nM 7.19 Compound was evaluated for the inhibition of acetylcholinesterase of bovine eryt... 11101357
Acetylcholinesterase IC50 = 65.0 nM 7.19 Inhibition of bovine erythrocyte AChE 17154513
Acetylcholinesterase IC50 = 65.0 nM 7.19 Inhibition of bovine erythrocyte acetylcholinesterase using acetylthiocholine as... 30744931
Cholinesterase IC50 = 89.0 nM 7.05 Inhibition of butyrylcholinesterase (BChE) activity in human serum 10464010
Cholinesterase IC50 = 126.0 nM 6.9 Inhibition of butyrylcholinesterase (BChE) activity in human serum 10464010
Cholinesterase IC50 = 126.0 nM 6.9 Inhibition of butyrylcholinesterase (BChE) in human serum 11101357
Acetylcholinesterase IC50 = 176.0 nM 6.75 Antagonist activity at Acetylcholinesterase in Sprague-Dawley rat phrenic nerve-... 30744931
Cholinesterase IC50 = 316.0 nM 6.5 Inhibition of butyrylcholinesterase (BChE) activity in human serum 10464010
Acetylcholinesterase IC50 = 329.0 nM 6.48 Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes 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 3
30744931 10.1016/j.bmc.2019.01.025 Acetylcholinesterase 2
11101357 10.1021/jm000980y Cholinesterase 1
11101357 10.1021/jm000980y Unchecked 1
11101357 10.1021/jm000980y Cholinesterases; ACHE & BCHE 1
15317459 10.1021/jm049877p Acetylcholinesterase 1
17154513 10.1021/jm060945c Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine