Compound Detail

CHEMBL23626

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C=CCN(CC=C)C1(c2ccccc2)CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL23626
Phase	Preclinical
Structure Type	MOL
InChI Key	IQJVRTNBIFKAHS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

255.4

MW (Da)

4.52

ALogP

HBA

HBD

3.2

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 6.3

Kd 1 meas. best 4.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL2528	Ki	6.3	6.3	500.0	2
Muscarinic acetylcholine receptor CHEMBL2097162	Kd	4.6	4.6	25000.0	1

Parameter	Value	Units	Species
T1/2	0.03167	hr	-
T1/2	0.03833	hr	-
T1/2	0.06833	hr	-
T1/2	0.19	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	Ki	=	500.0	nM	6.3	Compound was evaluated for the protection of butyrylcholinesterase against DFT i...	6481761
Cholinesterase	Ki	=	501.19	nM	6.3	-Log (Ki) value for butyrylcholinesterase by inhibiting DFP	6481761
Muscarinic acetylcholine receptor	Kd	=	25000.0	nM	4.6	Dissociation constant towards Muscarinic acetylcholine receptor was determined b...	6481761

PubMed	DOI	Target Context	# Activities
6481761	10.1021/jm00376a006	ADMET	9
6481761	10.1021/jm00376a006	Mus musculus	4
6481761	10.1021/jm00376a006	Cholinesterase	2
6481761	10.1021/jm00376a006	Unchecked	2
6481761	10.1021/jm00376a006	Muscarinic acetylcholine receptor	1

Data from ChEMBL 36 via Core Engine