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Compound Detail

CHEMBL89012

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Nc1c2c(nc3ccccc13)-c1ccccc1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL89012
Phase Preclinical
Structure Type MOL
InChI Key FRXXZKCFLLWYIW-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

246.3
MW (Da)
3.58
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.66
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 C17H14N2
MW 246.31
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.33

Activity Summary

IC50 8 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Butyrylcholinesterase
CHEMBL3403
 IC50 5.93 5.93 1180.0 1
Acetylcholinesterase
CHEMBL220
 IC50 5.53 4.98 2980.0 2
Cholinesterase
CHEMBL1914
 IC50 5.48 5.48 3300.0 1
Acetylcholinesterase
CHEMBL3199
 IC50 5.4 4.915 4000.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 5.34 5.34 4600.0 1
Norepinephrine transporter
CHEMBL304
 IC50 4.92 4.92 12100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Butyrylcholinesterase IC50 = 1180.0 nM 5.93 Compound was tested in vitro for inhibitory activity against Butyrylcholinestera... -
Acetylcholinesterase IC50 = 2980.0 nM 5.53 Compound was tested in vitro for inhibitory activity against Acetylcholinesteras... -
Cholinesterase IC50 = 3300.0 nM 5.48 In vitro inhibition of Butyrylcholinesterase from human plasma. 9357518
Acetylcholinesterase IC50 = 4000.0 nM 5.4 Compound was tested in vitro for inhibitory activity against Acetylcholinesteras... -
Sodium-dependent serotonin transporter IC50 = 4600.0 nM 5.34 Inhibition of neuronal uptake of 5 - Hydroxytryptamine in rat brain homogenate 9357518
Norepinephrine transporter IC50 = 12100.0 nM 4.92 Inhibition of neuronal uptake of Noradrenaline in rat brain homogenate 9357518
Acetylcholinesterase IC50 = 37400.0 nM 4.43 In vitro inhibition of acetylcholinesterase, isolated from rat brain. 9357518
Acetylcholinesterase IC50 = 37000.0 nM 4.43 Inhibition of AChE 20053484

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)10025-7 Acetylcholinesterase 4
- 10.1016/S0960-894X(97)10025-7 Butyrylcholinesterase 1
- 10.1016/S0960-894X(97)10025-7 Cholinesterase 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
20053484 10.1016/j.ejmech.2009.12.038 Acetylcholinesterase 1
24249037 10.1007/s11095-013-1232-z No relevant target 1

Data from ChEMBL 36 via Core Engine