Compound Detail

CHEMBL4543997

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CCN(CC)CCC(=O)c1cc2ccc(O)cc2oc1=O.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4543997
Phase	Preclinical
Structure Type	MOL
InChI Key	NTDJWSUXYXRHJW-UHFFFAOYSA-N
Parent Compound	CHEMBL4596297
Active Moiety	CHEMBL4596297

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

289.3

MW (Da)

2.41

ALogP

HBA

HBD

70.8

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.57

EC50 1 meas. best 4.88

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.57	5.57	2670.0	1
SH-SY5Y CHEMBL614910	EC50	4.88	4.88	13040.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	4.05	4.05	89950.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	4.03	4.03	94020.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	2670.0	nM	5.57	Anti-neuroinflammatory activity in human BV2 cells assessed as inhibition of LPS...	31005056
SH-SY5Y	EC50	=	13040.0	nM	4.88	Neuroprotection against L-glutamic acid-induced cell death in human SH-SY5Y cell...	31005056
Amine oxidase [flavin-containing] A	IC50	=	89950.0	nM	4.05	Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI inse...	31005056
Amine oxidase [flavin-containing] B	IC50	=	94020.0	nM	4.03	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	Amine oxidase [flavin-containing] A	1
31005056	10.1016/j.ejmech.2019.04.016	Amine oxidase [flavin-containing] B	1
31005056	10.1016/j.ejmech.2019.04.016	SH-SY5Y	1

Data from ChEMBL 36 via Core Engine