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Compound Detail

CHEMBL341658

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

Basic Information

ChEMBL ID CHEMBL341658
Phase Preclinical
Structure Type MOL
InChI Key XDJOJDHEYDJBLQ-UHFFFAOYSA-N
3
Targets
14
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

282.4
MW (Da)
4.34
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.79
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 C18H19FN2
MW 282.36
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.11

Activity Summary

IC50 14 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4768
 IC50 9.3 8.2114 0.5 7
Acetylcholinesterase
CHEMBL220
 IC50 8.68 8.1875 2.1 4
Cholinesterase
CHEMBL1914
 IC50 7.49 7.1533 32.4 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 0.5 nM 9.3 Compound was evaluated for the inhibition of acetylcholinesterase activity from ... 11101357
Acetylcholinesterase IC50 = 1.91 nM 8.72 Compound was evaluated for the inhibition of acetylcholinesterase activity from ... 11101357
Acetylcholinesterase IC50 = 2.11 nM 8.68 Inhibition of acetylcholinesterase isolated from Human erythrocytes. 11101357
Acetylcholinesterase IC50 = 2.089 nM 8.68 Inhibitory activity against human erythrocyte acetylcholinesterase 15317459
Acetylcholinesterase IC50 = 3.79 nM 8.42 Inhibition of acetylcholinesterase isolated from Human erythrocytes. 11101357
Acetylcholinesterase IC50 = 6.73 nM 8.17 Compound was evaluated for the inhibition of acetylcholinesterase of bovine eryt... 11101357
Acetylcholinesterase IC50 = 6.761 nM 8.17 In vitro inhibitory activity against bovine acetylcholinesterase 15317459
Acetylcholinesterase IC50 = 7.4 nM 8.13 Compound was evaluated for the inhibition of acetylcholinesterase of bovine eryt... 11101357
Acetylcholinesterase IC50 = 7.4 nM 8.13 Inhibition of bovine erythrocyte AChE 17154513
Cholinesterase IC50 = 32.4 nM 7.49 Inhibition of butyrylcholinesterase (BChE) in human serum 11101357
Cholinesterase IC50 = 57.4 nM 7.24 Inhibition of butyrylcholinesterase (BChE) in human serum 11101357
Acetylcholinesterase IC50 = 106.0 nM 6.97 Inhibition of acetylcholinesterase isolated from Human erythrocytes. 11101357
Acetylcholinesterase IC50 = 139.0 nM 6.86 Compound was evaluated for the inhibition of acetylcholinesterase of bovine eryt... 11101357
Cholinesterase IC50 = 185.0 nM 6.73 Inhibition of butyrylcholinesterase (BChE) in human serum 11101357

Literature References

PubMed DOI Target Context # Activities
11101357 10.1021/jm000980y Acetylcholinesterase 9
11101357 10.1021/jm000980y Unchecked 9
11101357 10.1021/jm000980y Cholinesterase 3
15317459 10.1021/jm049877p Acetylcholinesterase 2
17154513 10.1021/jm060945c Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine