Compound Detail

CHEMBL4782213

Enter ChEMBL ID:

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

Clc1ccc(C(Cn2ccnc2)OCc2ccc3ccccc3c2)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4782213
Phase	Preclinical
Structure Type	MOL
InChI Key	ZUXSELAXQKMNOD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.3

MW (Da)

6.30

ALogP

HBA

HBD

27.1

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL5763	IC50	7.05	7.05	90.0	1
Acetylcholinesterase CHEMBL4078	IC50	5.37	5.37	4300.0	1
Indoleamine 2,3-dioxygenase 1 CHEMBL4685	IC50	4.65	4.65	22300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	IC50	=	90.0	nM	7.05	Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr...	33359445
Acetylcholinesterase	IC50	=	4300.0	nM	5.37	Inhibition of electric eel AChE using butyrylthiocholine iodide as substrate pre...	33359445
Indoleamine 2,3-dioxygenase 1	IC50	=	22300.0	nM	4.65	Inhibition of human N-terminal IDO1 expressed in Escherichia coli BL21 A1 cells ...	33359445

PubMed	DOI	Target Context	# Activities
33359445	10.1016/j.bmcl.2020.127756	Unchecked	3
33359445	10.1016/j.bmcl.2020.127756	Cholinesterase	1
33359445	10.1016/j.bmcl.2020.127756	Acetylcholinesterase	1
33359445	10.1016/j.bmcl.2020.127756	Indoleamine 2,3-dioxygenase 1	1
33359445	10.1016/j.bmcl.2020.127756	SH-SY5Y	1

Data from ChEMBL 36 via Core Engine