Compound Detail

CHEMBL4554567

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1cc(O)cc2oc(=O)c(C(=O)CCN(C)C)cc12.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4554567
Phase	Preclinical
Structure Type	MOL
InChI Key	XODYJMHJENHBHN-UHFFFAOYSA-N
Parent Compound	CHEMBL4598347
Active Moiety	CHEMBL4598347

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

275.3

MW (Da)

1.94

ALogP

HBA

HBD

70.8

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 4.71

IC50 2 meas. best 6.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.66	6.66	220.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	5.44	5.44	3660.0	1
SH-SY5Y CHEMBL614910	EC50	4.71	4.65	19690.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	220.0	nM	6.66	Anti-neuroinflammatory activity in human BV2 cells assessed as inhibition of LPS...	31005056
Amine oxidase [flavin-containing] B	IC50	=	3660.0	nM	5.44	Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse...	31005056
SH-SY5Y	EC50	=	19690.0	nM	4.71	Neuroprotection against H2O2-induced cell death in human SH-SY5Y cells assessed ...	31005056
SH-SY5Y	EC50	=	25700.0	nM	4.59	Neuroprotection against L-glutamic acid-induced cell death in human SH-SY5Y cell...	31005056

PubMed	DOI	Target Context	# Activities
31005056	10.1016/j.ejmech.2019.04.016	Mus musculus	8
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