Compound Detail

CHEMBL3330328

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C[C@@]1(N)C[C@H]1c1ccccc1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3330328
Phase	Preclinical
Structure Type	MOL
InChI Key	ATFVTRDQCBBLIQ-BAUSSPIASA-N
Parent Compound	CHEMBL3545671
Active Moiety	CHEMBL3545671

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

147.2

MW (Da)

1.89

ALogP

HBA

HBD

26.0

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	8.0	8.0	10.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	6.77	6.77	170.0	1
Lysine-specific histone demethylase 1A CHEMBL6136	IC50	5.76	5.76	1720.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amine oxidase [flavin-containing] B	IC50	=	10.0	nM	8.0	Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for ...	25173853
Amine oxidase [flavin-containing] A	IC50	=	170.0	nM	6.77	Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for ...	25173853
Lysine-specific histone demethylase 1A	IC50	=	1720.0	nM	5.76	Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli asses...	25173853

PubMed	DOI	Target Context	# Activities
25173853	10.1016/j.ejmech.2014.08.068	Lysine-specific histone demethylase 1A	2
25173853	10.1016/j.ejmech.2014.08.068	Amine oxidase [flavin-containing] A	1
25173853	10.1016/j.ejmech.2014.08.068	Amine oxidase [flavin-containing] B	1

Data from ChEMBL 36 via Core Engine