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Compound Detail

CHEMBL4861574

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Cc1ccc(CNC(=O)C(CCN)N(C)CCC=C2c3ccccc3CCc3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4861574
Phase Preclinical
Structure Type MOL
InChI Key LTGIWDWJRRMWFN-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

467.7
MW (Da)
4.88
ALogP
3
HBA
2
HBD
58.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H37N3O
MW 467.66
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.31

Activity Summary

IC50 7 meas. best 5.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 5.63 5.63 2350.0 1
Beta-secretase 1
CHEMBL4822
 IC50 5.39 5.39 4030.0 1
GABA transporter 4
CHEMBL3699
 IC50 5.32 5.255 4786.3 2
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 IC50 5.14 5.14 7244.4 2
GABA transporter 2
CHEMBL4228
 IC50 4.95 4.95 11220.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 2350.0 nM 5.63 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... 37837674
Beta-secretase 1 IC50 = 4030.0 nM 5.39 Inhibition of human recombinant BACE1 using Rh-EVNLDAEFK-quencher as substrate i... 37837674
GABA transporter 4 IC50 = 4786.3 nM 5.32 Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibit... 34015586
GABA transporter 4 IC50 = 6456.54 nM 5.19 Inhibition of mouse GAT4 expressed in human HEK293 cell line assessed as inhibit... 34015586
Sodium- and chloride-dependent GABA transporter 1 IC50 = 7244.36 nM 5.14 Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibit... 34015586
Sodium- and chloride-dependent GABA transporter 1 IC50 = 7244.36 nM 5.14 Inhibition of [3H]NO711 binding to mouse GAT1 expressed in human HEK293 cell lin... 34015586
GABA transporter 2 IC50 = 11220.18 nM 4.95 Inhibition of mouse GAT2 expressed in human HEK293 cell line assessed as inhibit... 34015586

Literature References

PubMed DOI Target Context # Activities
34015586 10.1016/j.ejmech.2021.113512 Sodium- and chloride-dependent GABA transporter 1 2
34015586 10.1016/j.ejmech.2021.113512 GABA transporter 4 2
34015586 10.1016/j.ejmech.2021.113512 GABA transporter 2 1
37837674 10.1016/j.ejmech.2023.115832 Acetylcholinesterase 1
37837674 10.1016/j.ejmech.2023.115832 Cholinesterase 1
37837674 10.1016/j.ejmech.2023.115832 Beta-secretase 1 1
37837674 10.1016/j.ejmech.2023.115832 Unchecked 1

Data from ChEMBL 36 via Core Engine