Compound Detail

CHEMBL4525381

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Cl.O=C(CCN1CCN(Cc2ccccc2)CC1)c1cc2ccc(O)cc2oc1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4525381
Phase	Preclinical
Structure Type	MOL
InChI Key	BJBIJPJSVVICGI-UHFFFAOYSA-N
Parent Compound	CHEMBL4598346
Active Moiety	CHEMBL4598346

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.5

MW (Da)

2.89

ALogP

HBA

HBD

74.0

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.44

EC50 1 meas. best 5.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SH-SY5Y CHEMBL614910	EC50	5.74	5.74	1820.0	1
Unchecked CHEMBL612545	IC50	5.44	5.44	3640.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	4.39	4.39	41110.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SH-SY5Y	EC50	=	1820.0	nM	5.74	Neuroprotection against H2O2-induced cell death in human SH-SY5Y cells assessed ...	31005056
Unchecked	IC50	=	3640.0	nM	5.44	Anti-neuroinflammatory activity in human BV2 cells assessed as inhibition of LPS...	31005056
Amine oxidase [flavin-containing] B	IC50	=	41110.0	nM	4.39	Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse...	31005056

PubMed	DOI	Target Context	# Activities
31005056	10.1016/j.ejmech.2019.04.016	Unchecked	2
31005056	10.1016/j.ejmech.2019.04.016	SH-SY5Y	2
31005056	10.1016/j.ejmech.2019.04.016	Amine oxidase [flavin-containing] A	1
31005056	10.1016/j.ejmech.2019.04.016	Amine oxidase [flavin-containing] B	1

Data from ChEMBL 36 via Core Engine