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Compound Detail

CHEMBL60167

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Nc1c2c(nc3ccccc13)-c1ccccc1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL60167
Phase Preclinical
Structure Type MOL
InChI Key CMZUAEAPKGOQSL-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

232.3
MW (Da)
3.39
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.50
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 C16H12N2
MW 232.29
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.43

Activity Summary

IC50 9 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 6.46 6.2667 350.0 3
Acetylcholinesterase
CHEMBL3199
 IC50 6.46 6.39 350.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 5.66 5.66 2200.0 1
Norepinephrine transporter
CHEMBL304
 IC50 5.64 5.64 2300.0 1
Cholinesterase
CHEMBL1914
 IC50 5.51 5.51 3100.0 1
Butyrylcholinesterase
CHEMBL3403
 IC50 5.33 5.33 4670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 350.0 nM 6.46 In vitro inhibition of acetylcholinesterase, isolated from rat brain. 9357518
Acetylcholinesterase IC50 = 350.0 nM 6.46 Inhibition of AChE 20053484
Acetylcholinesterase IC50 = 480.0 nM 6.32 Compound was tested in vitro for inhibitory activity against Acetylcholinesteras... -
Acetylcholinesterase IC50 = 676.0 nM 6.17 Compound was tested in vitro for inhibitory activity against Acetylcholinesteras... -
Acetylcholinesterase IC50 = 676.08 nM 6.17 Experimental pIC50 values for the inhibition of acetylcholinesterase 10821713
Sodium-dependent serotonin transporter IC50 = 2200.0 nM 5.66 Inhibition of neuronal uptake of 5 - Hydroxytryptamine in rat brain homogenate 9357518
Norepinephrine transporter IC50 = 2300.0 nM 5.64 Inhibition of neuronal uptake of Noradrenaline in rat brain homogenate 9357518
Cholinesterase IC50 = 3100.0 nM 5.51 In vitro inhibition of Butyrylcholinesterase from human plasma. 9357518
Butyrylcholinesterase IC50 = 4670.0 nM 5.33 Compound was tested in vitro for inhibitory activity against Butyrylcholinestera... -

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
10821713 10.1021/jm990971t Acetylcholinesterase 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
17158047 10.1016/j.bmcl.2006.11.022 Acetylcholinesterase 1
20053484 10.1016/j.ejmech.2009.12.038 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine