Compound Detail

CHEMBL4070182

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COc1ccc(CNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4070182
Phase	Preclinical
Structure Type	MOL
InChI Key	JHMQETKRNMIKSU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

382.9

MW (Da)

5.40

ALogP

HBA

HBD

43.4

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL220	IC50	6.1	6.1	800.0	1
Cholinesterase CHEMBL1914	IC50	5.85	5.85	1400.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	5.07	5.07	8500.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.86	4.86	13800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	800.0	nM	6.1	Inhibition of human AChE using acetylthiocholine iodide as substrate pretreated ...	28400237
Cholinesterase	IC50	=	1400.0	nM	5.85	Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate pretrea...	28400237
Cytochrome P450 1A2	IC50	=	8500.0	nM	5.07	Inhibition of recombinant human CYP1A2 expressed in insect cells using EOMCC as ...	28400237
Cytochrome P450 3A4	IC50	=	13800.0	nM	4.86	Inhibition of recombinant human CYP3A4 expressed in insect cells using DBOMF as ...	28400237

PubMed	DOI	Target Context	# Activities
28400237	10.1016/j.bmcl.2017.04.006	Cytochrome P450 1A2	2
28400237	10.1016/j.bmcl.2017.04.006	Cytochrome P450 3A4	2
28400237	10.1016/j.bmcl.2017.04.006	Acetylcholinesterase	1
28400237	10.1016/j.bmcl.2017.04.006	Cholinesterase	1

Data from ChEMBL 36 via Core Engine