Compound Detail

CHEMBL599472

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CN(C)c1ccc(-c2cn3cc([123I])ccc3n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL599472
Phase	Preclinical
Structure Type	MOL
InChI Key	GUJHUHNUHJMRII-KIWWSDKQSA-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 3 meas. best 8.05

Kd 2 meas. best 9.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Kd	9.37	8.685	0.4	2
Unchecked CHEMBL612545	Ki	8.05	7.935	9.0	2
Amyloid-beta precursor protein CHEMBL2487	Ki	7.96	7.96	11.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Kd	=	0.43	nM	9.37	Binding affinity to amyloid beta (1-42) after 2 hrs by gamma counting	21684159
Unchecked	Ki	=	9.0	nM	8.05	Displacement of [3H]BTA-1 from amyloid beta 1 to 40 by competitive binding assay	21458990
Unchecked	Kd	=	10.0	nM	8.0	Binding affinity to amyloid beta 1 to 40	21458990
Amyloid-beta precursor protein	Ki	=	11.0	nM	7.96	Binding affinity to A beta-amyloid plaque (unknown origin)	34607244
Unchecked	Ki	=	15.0	nM	7.82	Binding affinity to beta-amyloid plaques	20036557

PubMed	DOI	Target Context	# Activities
21458990	10.1016/j.bmcl.2011.03.052	Unchecked	2
20036557	10.1016/j.bmc.2009.12.023	Unchecked	1
21684159	10.1016/j.bmcl.2011.05.079	Unchecked	1
34607244	10.1016/j.ejmech.2021.113867	Amyloid-beta precursor protein	1

Data from ChEMBL 36 via Core Engine