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Compound Detail

CHEMBL431844

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Nc1c2c(nc3ccccc13)C1CCC2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL431844
Phase Preclinical
Structure Type MOL
InChI Key STSMGBGTIPIGCZ-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

210.3
MW (Da)
3.18
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 C14H14N2
MW 210.28
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.03

Activity Summary

IC50 9 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Butyrylcholinesterase
CHEMBL5077
 IC50 8.89 8.89 1.3 1
Acetylcholinesterase
CHEMBL4078
 IC50 7.93 7.93 11.7 1
Acetylcholinesterase
CHEMBL220
 IC50 7.5 7.2067 31.5 3
Cholinesterase
CHEMBL1914
 IC50 7.39 7.39 41.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 6.7 6.7 200.0 1
Acetylcholinesterase
CHEMBL3199
 IC50 6.62 6.62 240.0 1
Norepinephrine transporter
CHEMBL304
 IC50 5.21 5.21 6100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Butyrylcholinesterase IC50 = 1.3 nM 8.89 Inhibition of (BChE) Butyrylcholinesterase of horse serum -
Acetylcholinesterase IC50 = 11.67 nM 7.93 Inhibition of acetylcholinesterase (AChE) in electric eel (type V-S) by modified... -
Acetylcholinesterase IC50 = 31.5 nM 7.5 Inhibition of acetylcholinesterase (AChE) of human red blood cell (type XIII) by... -
Acetylcholinesterase IC50 = 31.62 nM 7.5 In vitro inhibitory activity against human erythrocyte acetylcholinesterase 15317459
Cholinesterase IC50 = 41.0 nM 7.39 In vitro inhibition of Butyrylcholinesterase from human plasma. 9357518
Sodium-dependent serotonin transporter IC50 = 200.0 nM 6.7 Inhibition of neuronal uptake of 5 - Hydroxytryptamine in rat brain homogenate 9357518
Acetylcholinesterase IC50 = 240.0 nM 6.62 In vitro inhibition of acetylcholinesterase, isolated from rat brain. 9357518
Acetylcholinesterase IC50 = 240.0 nM 6.62 Inhibition of AChE 20053484
Norepinephrine transporter IC50 = 6100.0 nM 5.21 Inhibition of neuronal uptake of Noradrenaline in rat brain homogenate 9357518

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80545-4 Acetylcholinesterase 2
- 10.1016/S0960-894X(00)80545-4 Butyrylcholinesterase 1
9357518 10.1021/jm970150t Acetylcholinesterase 1
9357518 10.1021/jm970150t Cholinesterase 1
9357518 10.1021/jm970150t Sodium-dependent serotonin transporter 1
9357518 10.1021/jm970150t Norepinephrine transporter 1
15317459 10.1021/jm049877p Acetylcholinesterase 1
20053484 10.1016/j.ejmech.2009.12.038 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine