Compound Detail

CHEMBL4534571

Enter ChEMBL ID:

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

O=C(Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)Cc4ccc(F)cc4)c3)ccc12)C1CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4534571
Phase	Preclinical
Structure Type	MOL
InChI Key	KMVVQXBUHOYQKZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

464.5

MW (Da)

4.66

ALogP

HBA

HBD

104.0

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.23

IC50 3 meas. best 5.99

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
AP2-associated protein kinase 1 CHEMBL3830	Ki	7.23	7.23	59.0	1
BMP-2-inducible protein kinase CHEMBL4522	Ki	6.92	6.92	120.0	1
Serine/threonine-protein kinase 16 CHEMBL3938	Ki	6.37	6.37	430.0	1
AP2-associated protein kinase 1 CHEMBL3830	IC50	5.99	5.99	1020.0	1
BMP-2-inducible protein kinase CHEMBL4522	IC50	5.53	5.53	2950.0	1
Cyclin-G-associated kinase CHEMBL4355	Ki	5.16	5.16	7000.0	1
Cyclin-G-associated kinase CHEMBL4355	IC50	5.03	5.03	9240.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
AP2-associated protein kinase 1	Ki	=	59.0	nM	7.23	Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-termina...	32184967
BMP-2-inducible protein kinase	Ki	=	120.0	nM	6.92	Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-termina...	32184967
Serine/threonine-protein kinase 16	Ki	=	430.0	nM	6.37	Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-termina...	32184967
AP2-associated protein kinase 1	IC50	=	1020.0	nM	5.99	Inhibition of tracer K5 binding to N-terminal nano luciferase-fused AAK1 (unknow...	32184967
BMP-2-inducible protein kinase	IC50	=	2950.0	nM	5.53	Inhibition of tracer K5 binding to N-terminal nano luciferase-fused BMP2K (unkno...	32184967
Cyclin-G-associated kinase	Ki	=	7000.0	nM	5.16	Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-termina...	32184967
Cyclin-G-associated kinase	IC50	=	9240.0	nM	5.03	Inhibition of tracer K5 binding to N-terminal nano luciferase-fused GAK (unknown...	32184967

PubMed	DOI	Target Context	# Activities
32184967	10.1021/acsmedchemlett.9b00399	AP2-associated protein kinase 1	2
32184967	10.1021/acsmedchemlett.9b00399	BMP-2-inducible protein kinase	2
32184967	10.1021/acsmedchemlett.9b00399	Cyclin-G-associated kinase	2
32184967	10.1021/acsmedchemlett.9b00399	Serine/threonine-protein kinase 16	2
32184967	10.1021/acsmedchemlett.9b00399	U2OS	1

Data from ChEMBL 36 via Core Engine