Compound Detail

CHEMBL5423337

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CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCN)C(=O)NCc1ccccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5423337
Phase	Preclinical
Structure Type	MOL
InChI Key	YHPOZYSNXJXRBZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

525.1

MW (Da)

4.92

ALogP

HBA

HBD

70.8

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 6.39

Ki 1 meas. best 4.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL5763	IC50	6.39	6.39	411.0	1
Beta-secretase 1 CHEMBL4822	IC50	5.29	5.29	5170.0	1
Unchecked CHEMBL612545	IC50	5.21	5.21	6165.9	1
GABA transporter 2 CHEMBL4228	IC50	5.18	5.18	6606.9	1
GABA transporter 4 CHEMBL3699	IC50	5.06	5.06	8709.6	1
Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445	IC50	4.9	4.9	12589.2	1
Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445	Ki	4.24	4.24	57544.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	IC50	=	411.0	nM	6.39	Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr...	37837674
Beta-secretase 1	IC50	=	5170.0	nM	5.29	Inhibition of human recombinant BACE1 using Rh-EVNLDAEFK-quencher as substrate i...	37837674
Unchecked	IC50	=	6165.95	nM	5.21	Inhibition of mouse GAT3 transfected in HEK293 cells assessed as reduction in [3...	37837674
GABA transporter 2	IC50	=	6606.93	nM	5.18	Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3...	37837674
GABA transporter 4	IC50	=	8709.64	nM	5.06	Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3...	37837674
Sodium- and chloride-dependent GABA transporter 1	IC50	=	12589.25	nM	4.9	Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3...	37837674
Sodium- and chloride-dependent GABA transporter 1	Ki	=	57543.99	nM	4.24	Inhibition of NO 711 marker binding to mouse GAT1 by LC-ESI-MS/MS based competit...	37837674

PubMed	DOI	Target Context	# Activities
37837674	10.1016/j.ejmech.2023.115832	Amyloid-beta precursor protein	2
37837674	10.1016/j.ejmech.2023.115832	Sodium- and chloride-dependent GABA transporter 1	2
37837674	10.1016/j.ejmech.2023.115832	Unchecked	2
37837674	10.1016/j.ejmech.2023.115832	GABA transporter 2	1
37837674	10.1016/j.ejmech.2023.115832	GABA transporter 4	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

Data from ChEMBL 36 via Core Engine