Compound Detail

CHEMBL119389

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCCCC1=C(C)Cc2c1nc1ccccc1c2N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL119389
Phase	Preclinical
Structure Type	MOL
InChI Key	GIQPLFPYJMGTFV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

252.4

MW (Da)

4.34

ALogP

HBA

HBD

38.9

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL313	IC50	4.89	4.89	13000.0	1
Acetylcholinesterase CHEMBL220	IC50	4.6	4.6	25000.0	1
Acetylcholinesterase CHEMBL3199	IC50	4.6	4.6	25000.0	1
Cholinesterase CHEMBL1914	IC50	4.38	4.38	42000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	IC50	=	13000.0	nM	4.89	Inhibition of neuronal uptake of 5 - Hydroxytryptamine in rat brain homogenate	9357518
Acetylcholinesterase	IC50	=	25000.0	nM	4.6	In vitro inhibition of acetylcholinesterase, isolated from rat brain.	9357518
Acetylcholinesterase	IC50	=	25000.0	nM	4.6	Inhibition of AChE	20053484
Cholinesterase	IC50	=	42000.0	nM	4.38	In vitro inhibition of Butyrylcholinesterase from human plasma.	9357518

PubMed	DOI	Target Context	# Activities
9357518	10.1021/jm970150t	Acetylcholinesterase	1
9357518	10.1021/jm970150t	Cholinesterase	1
9357518	10.1021/jm970150t	Sodium-dependent serotonin transporter	1
20053484	10.1016/j.ejmech.2009.12.038	Acetylcholinesterase	1

Data from ChEMBL 36 via Core Engine