Compound Detail

CHEMBL3593931

Enter ChEMBL ID:

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

COc1ccc(CN2C(=O)/C(=C/C=C/c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3593931
Phase	Preclinical
Structure Type	MOL
InChI Key	OSPFSPHQIOAXEW-MMXJKIFESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

442.5

MW (Da)

5.26

ALogP

HBA

HBD

81.9

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-synuclein CHEMBL6152	Ki	7.27	7.27	53.3	1
Amyloid-beta precursor protein CHEMBL2487	Ki	6.89	6.89	129.5	1
Microtubule-associated protein tau CHEMBL1293224	Ki	6.2	6.2	630.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-synuclein	Ki	=	53.3	nM	7.27	Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) express...	26177091
Amyloid-beta precursor protein	Ki	=	129.5	nM	6.89	Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in...	26177091
Microtubule-associated protein tau	Ki	=	630.3	nM	6.2	Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Esch...	26177091

PubMed	DOI	Target Context	# Activities
26177091	10.1021/acs.jmedchem.5b00571	Alpha-synuclein	1
26177091	10.1021/acs.jmedchem.5b00571	Amyloid-beta precursor protein	1
26177091	10.1021/acs.jmedchem.5b00571	Microtubule-associated protein tau	1

Data from ChEMBL 36 via Core Engine