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Compound Detail

CHEMBL4854550

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CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCN)C(=O)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4854550
Phase Preclinical
Structure Type MOL
InChI Key GNTZZKMAQQSFOH-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

453.6
MW (Da)
4.57
ALogP
3
HBA
2
HBD
58.4
PSA (Ų)
0.50
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 C30H35N3O
MW 453.63
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.21

Activity Summary

IC50 7 meas. best 5.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 5.83 5.83 1470.0 1
GABA transporter 4
CHEMBL3699
 IC50 5.33 5.17 4677.4 2
Beta-secretase 1
CHEMBL4822
 IC50 5.17 5.17 6680.0 1
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 IC50 5.09 4.935 8128.3 2
GABA transporter 2
CHEMBL4228
 IC50 5.02 5.02 9549.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 1470.0 nM 5.83 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... 37837674
GABA transporter 4 IC50 = 4677.35 nM 5.33 Inhibition of mouse GAT4 expressed in human HEK293 cell line assessed as inhibit... 34015586
Beta-secretase 1 IC50 = 6680.0 nM 5.17 Inhibition of human recombinant BACE1 using Rh-EVNLDAEFK-quencher as substrate i... 37837674
Sodium- and chloride-dependent GABA transporter 1 IC50 = 8128.31 nM 5.09 Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibit... 34015586
GABA transporter 2 IC50 = 9549.93 nM 5.02 Inhibition of mouse GAT2 expressed in human HEK293 cell line assessed as inhibit... 34015586
GABA transporter 4 IC50 = 9772.37 nM 5.01 Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibit... 34015586
Sodium- and chloride-dependent GABA transporter 1 IC50 = 16595.87 nM 4.78 Inhibition of [3H]NO711 binding to mouse GAT1 expressed in human HEK293 cell lin... 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