Compound Detail

CHEMBL4861378

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COc1ccccc1CNC1CC12CCc1ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4861378
Phase	Preclinical
Structure Type	MOL
InChI Key	MVSQWQVMMJIVKO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

279.4

MW (Da)

3.44

ALogP

HBA

HBD

21.3

PSA (Å²)

0.93

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysine-specific histone demethylase 1A CHEMBL6136	IC50	8.66	8.66	2.2	1
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	5.23	5.23	5900.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	4.92	4.92	12000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysine-specific histone demethylase 1A	IC50	=	2.2	nM	8.66	Inhibition of human LSD1 (172 to 852 residues) using Bio-H3K4me2 (1 to 24 residu...	32931269
Amine oxidase [flavin-containing] A	IC50	=	5900.0	nM	5.23	Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells by ...	32931269
Amine oxidase [flavin-containing] B	IC50	=	12000.0	nM	4.92	Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells by ...	32931269

PubMed	DOI	Target Context	# Activities
32931269	10.1021/acs.jmedchem.0c00919	Lysine-specific histone demethylase 1A	1
32931269	10.1021/acs.jmedchem.0c00919	Amine oxidase [flavin-containing] A	1
32931269	10.1021/acs.jmedchem.0c00919	Amine oxidase [flavin-containing] B	1

Data from ChEMBL 36 via Core Engine