Compound Detail

CHEMBL71696

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CN(C)c1ccc(-c2cn3cc([125I])ccc3n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL71696
Phase	Preclinical
Structure Type	MOL
InChI Key	GUJHUHNUHJMRII-RFLHHMENSA-N
Parent Compound	CHEMBL78012
Active Moiety	CHEMBL78012

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

363.2

MW (Da)

3.67

ALogP

HBA

HBD

20.5

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amyloid-beta precursor protein CHEMBL2487	Ki	7.87	7.87	13.7	1
Homo sapiens CHEMBL372	Ki	7.82	7.82	15.0	1
Unchecked CHEMBL612545	Ki	7.82	7.82	15.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amyloid-beta precursor protein	Ki	=	13.65	nM	7.87	Displacement of [125I]IMPY from amyloid beta (1 to 40) (unknown origin) after 2 ...	24583352
Homo sapiens	Ki	=	15.0	nM	7.82	Binding affinity to displace radiolabeled [125-I] TZDM human AD brain homogenate...	15084119
Unchecked	Ki	=	15.0	nM	7.82	Binding affinity at amyloid peptide plaques	17035032
Unchecked	Ki	=	15.0	nM	7.82	Binding affinity to amyloid beta (1-42) aggregates	22236086

PubMed	DOI	Target Context	# Activities
15084119	10.1021/jm030477w	Mus musculus	5
17035032	10.1016/j.bmc.2006.09.044	Brain	2
19845387	10.1021/jm901039z	Brain	2
15084119	10.1021/jm030477w	No relevant target	1
15084119	10.1021/jm030477w	Homo sapiens	1
17035032	10.1016/j.bmc.2006.09.044	Unchecked	1
22236086	10.1021/jm201400q	Brain	1
22236086	10.1021/jm201400q	Unchecked	1
24583352	10.1016/j.ejmech.2014.02.020	Amyloid-beta precursor protein	1

Data from ChEMBL 36 via Core Engine