Compound Detail

CHEMBL55380

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CN(C)c1ccc(-c2nc3ccc(I)cc3s2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL55380
Phase	Preclinical
Structure Type	MOL
InChI Key	FGQRNGPGBIJMET-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.2

MW (Da)

4.63

ALogP

HBA

HBD

16.1

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 9.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amyloid-beta precursor protein CHEMBL2487	Ki	9.05	8.92	0.9	3
Unchecked CHEMBL612545	Ki	9.05	8.855	0.9	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amyloid-beta precursor protein	Ki	=	0.9	nM	9.05	Inhibition constant against [125I]-7 (TZDM) binding to Amyloid beta 1-40 aggrega...	12519062
Amyloid-beta precursor protein	Ki	=	0.9	nM	9.05	Inhibition constant for amyloid beta compared to [125I]TZDM	11384236
Unchecked	Ki	=	0.9	nM	9.05	Displacement of [125I]TZDM from amyloid beta (1 to 42) aggregates after 2 hrs	20211565
Amyloid-beta precursor protein	Ki	=	2.2	nM	8.66	Inhibition constant for amyloid beta compared to [125I]TZDM	11384236
Unchecked	Ki	=	2.2	nM	8.66	Displacement of [125I]TZDM from amyloid beta (1 to 40) aggregates after 2 hrs	20211565

PubMed	DOI	Target Context	# Activities
11384236	10.1021/jm010045q	Mus musculus	45
11384236	10.1021/jm010045q	Amyloid-beta precursor protein	4
20211565	10.1016/j.bmc.2010.02.002	Unchecked	2
12519062	10.1021/jm020351j	Amyloid-beta precursor protein	1

Data from ChEMBL 36 via Core Engine