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Compound Detail

CHEMBL4852705

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CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCN)C(=O)NCc1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4852705
Phase Preclinical
Structure Type MOL
InChI Key XQKOUGSYVSHRGU-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
4.71
ALogP
3
HBA
2
HBD
58.4
PSA (Ų)
0.48
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 C30H34FN3O
MW 471.62
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.45

Activity Summary

IC50 7 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 5.92 5.92 1210.0 1
GABA transporter 4
CHEMBL3699
 IC50 5.36 5.34 4365.2 2
Beta-secretase 1
CHEMBL4822
 IC50 5.31 5.31 4880.0 1
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 IC50 5.2 5.08 6309.6 2
GABA transporter 2
CHEMBL4228
 IC50 4.93 4.93 11749.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 1210.0 nM 5.92 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... 37837674
GABA transporter 4 IC50 = 4365.16 nM 5.36 Inhibition of mouse GAT4 expressed in human HEK293 cell line assessed as inhibit... 34015586
GABA transporter 4 IC50 = 4786.3 nM 5.32 Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibit... 34015586
Beta-secretase 1 IC50 = 4880.0 nM 5.31 Inhibition of human recombinant BACE1 using Rh-EVNLDAEFK-quencher as substrate i... 37837674
Sodium- and chloride-dependent GABA transporter 1 IC50 = 6309.57 nM 5.2 Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibit... 34015586
Sodium- and chloride-dependent GABA transporter 1 IC50 = 10964.78 nM 4.96 Inhibition of [3H]NO711 binding to mouse GAT1 expressed in human HEK293 cell lin... 34015586
GABA transporter 2 IC50 = 11748.98 nM 4.93 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