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Compound Detail

CHEMBL4873878

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

Basic Information

ChEMBL ID CHEMBL4873878
Phase Preclinical
Structure Type MOL
InChI Key MEYQZEAPWOENKX-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

488.1
MW (Da)
5.23
ALogP
3
HBA
2
HBD
58.4
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34ClN3O
MW 488.08
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.39

Activity Summary

IC50 7 meas. best 5.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 5.53 5.53 2980.0 1
GABA transporter 4
CHEMBL3699
 IC50 5.29 5.27 5128.6 2
Sodium- and chloride-dependent GABA transporter 1
CHEMBL5445
 IC50 5.2 4.9 6309.6 2
GABA transporter 2
CHEMBL4228
 IC50 4.96 4.96 10964.8 1
Beta-secretase 1
CHEMBL4822
 IC50 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 2980.0 nM 5.53 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... 37837674
GABA transporter 4 IC50 = 5128.61 nM 5.29 Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibit... 34015586
GABA transporter 4 IC50 = 5623.41 nM 5.25 Inhibition of mouse GAT4 expressed in human HEK293 cell line assessed as inhibit... 34015586
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
GABA transporter 2 IC50 = 10964.78 nM 4.96 Inhibition of mouse GAT2 expressed in human HEK293 cell line assessed as inhibit... 34015586
Sodium- and chloride-dependent GABA transporter 1 IC50 = 25118.86 nM 4.6 Inhibition of [3H]NO711 binding to mouse GAT1 expressed in human HEK293 cell lin... 34015586
Beta-secretase 1 IC50 = 29000.0 nM 4.54 Inhibition of human recombinant BACE1 using Rh-EVNLDAEFK-quencher as substrate i... 37837674

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