Compound Detail

CHEMBL5077564

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N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(CC6CCC6)CC5)cc4)CC3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5077564
Phase	Preclinical
Structure Type	MOL
InChI Key	XPIWAIWXHCPSLA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

565.8

MW (Da)

6.66

ALogP

HBA

HBD

66.4

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.6

EC50 1 meas. best 7.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	EC50	7.51	7.51	31.0	1
Acetylcholinesterase CHEMBL3198	IC50	6.6	6.6	249.2	1
Cholinesterase CHEMBL2528	IC50	5.88	5.88	1324.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	EC50	=	31.0	nM	7.51	Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated fo...	34922191
Acetylcholinesterase	IC50	=	249.2	nM	6.6	Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide a...	34922191
Cholinesterase	IC50	=	1324.0	nM	5.88	Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate ...	34922191

PubMed	DOI	Target Context	# Activities
34922191	10.1016/j.ejmech.2021.114045	Acetylcholinesterase	1
34922191	10.1016/j.ejmech.2021.114045	Cholinesterase	1
34922191	10.1016/j.ejmech.2021.114045	Unchecked	1
34922191	10.1016/j.ejmech.2021.114045	5-hydroxytryptamine receptor 1A	1

Data from ChEMBL 36 via Core Engine