Compound Detail

CHEMBL3318359

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Clc1ccc(C(Cn2ccnc2)OCc2cccnc2)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3318359
Phase	Preclinical
Structure Type	MOL
InChI Key	LZLUUFLNJANHEW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

348.2

MW (Da)

4.54

ALogP

HBA

HBD

39.9

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	4.92	4.92	11900.0	1
Cholinesterase CHEMBL5763	IC50	4.38	4.38	41700.0	1
Indoleamine 2,3-dioxygenase 1 CHEMBL4685	IC50	4.08	4.055	84000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	11900.0	nM	4.92	Inhibition of electric eel AChE using butyrylthiocholine iodide as substrate pre...	33359445
Cholinesterase	IC50	=	41700.0	nM	4.38	Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr...	33359445
Indoleamine 2,3-dioxygenase 1	IC50	=	84000.0	nM	4.08	Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 6...	25036789
Indoleamine 2,3-dioxygenase 1	IC50	=	94500.0	nM	4.03	Inhibition of human N-terminal IDO1 expressed in Escherichia coli BL21 A1 cells ...	33359445

PubMed	DOI	Target Context	# Activities
25036789	10.1016/j.ejmech.2014.06.078	Indoleamine 2,3-dioxygenase 1	1
25036789	10.1016/j.ejmech.2014.06.078	No relevant target	1
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	Unchecked	1
33359445	10.1016/j.bmcl.2020.127756	Indoleamine 2,3-dioxygenase 1	1

Data from ChEMBL 36 via Core Engine