Compound Detail

CHEMBL5083125

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NS(=O)(=O)c1ccc(CNc2nc(Nc3cccc(CN4CCOCC4)c3)ncc2Br)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5083125
Phase	Preclinical
Structure Type	MOL
InChI Key	RDROKTFULACVDQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

533.5

MW (Da)

3.07

ALogP

HBA

HBD

122.5

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H25BrN6O3S
MW	533.45
Aromatic Rings	3
Heavy Atoms	33
NP-Likeness	-1.85

Activity Summary

IC50 12 meas. best 7.42

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BMP-2-inducible protein kinase CHEMBL4522	IC50	7.42	6.705	38.0	2
Serine/threonine-protein kinase TBK1 CHEMBL5408	IC50	7.18	7.18	66.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	7.17	7.17	67.0	1
AP2-associated protein kinase 1 CHEMBL3830	IC50	7.1	7.1	80.0	1
Serine/threonine-protein kinase 16 CHEMBL3938	IC50	7.06	7.06	88.0	1
High affinity nerve growth factor receptor CHEMBL2815	IC50	6.8	6.8	158.0	1
NUAK family SNF1-like kinase 1 CHEMBL5784	IC50	6.77	5.96	171.0	2
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	6.72	6.72	192.0	1
Serine/threonine-protein kinase ULK3 CHEMBL5047	IC50	5.86	5.86	1371.0	1
Casein kinase II subunit alpha' CHEMBL4070	IC50	5.64	5.64	2304.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BMP-2-inducible protein kinase	IC50	=	38.0	nM	7.42	Inhibition of recombinant human BIKe using peptide as substrate incubated for 12...	34333981
Serine/threonine-protein kinase TBK1	IC50	=	66.0	nM	7.18	Inhibition of human TTBK1 (1 to 479 residues) using Casein as substrate measured...	34333981
Non-receptor tyrosine-protein kinase TYK2	IC50	=	67.0	nM	7.17	Inhibition of human TYK2 (875 to end residues) using GGMEDIYFEFMGGKKK as substra...	34333981
AP2-associated protein kinase 1	IC50	=	80.0	nM	7.1	Inhibition of human AAK1 using peptide as substrate incubated for 120 mins in pr...	34333981
Serine/threonine-protein kinase 16	IC50	=	88.0	nM	7.06	Inhibition of human STK16 in presence of [gamma-33P-ATP] by radiometric scintill...	34333981
High affinity nerve growth factor receptor	IC50	=	158.0	nM	6.8	Inhibition of human TrkA (440 to end residues) using KKKSPGEYVNIEFG as substrate...	34333981
NUAK family SNF1-like kinase 1	IC50	=	171.0	nM	6.77	Inhibition of recombinant human ARK5 (2 to end residues) using KKKVSRSGLYRSPSMPE...	34333981
Macrophage colony-stimulating factor 1 receptor	IC50	=	192.0	nM	6.72	Inhibition of recombinant human FMS (538 to end residues) using KKKSPGEYVNIEFG a...	34333981
BMP-2-inducible protein kinase	IC50	=	1020.0	nM	5.99	Inhibition of NanoLuc-fused BMP2K (unknown origin) expressed in HEK293 cells inc...	34333981
Serine/threonine-protein kinase ULK3	IC50	=	1371.0	nM	5.86	Inhibition of full length recombinant human ULK3 using casein as substrate incub...	34333981
Casein kinase II subunit alpha'	IC50	=	2304.0	nM	5.64	Inhibition of full length recombinant human CSNK2A2 using RRRDDDSDDD a substrate...	34333981
NUAK family SNF1-like kinase 1	IC50	=	7010.0	nM	5.15	Inhibition of NanoLuc-fused NUAK1 (unknown origin) expressed in HEK293 cells inc...	34333981

Literature References

PubMed	DOI	Target Context	# Activities
34333981	10.1021/acs.jmedchem.1c00440	BMP-2-inducible protein kinase	3
34333981	10.1021/acs.jmedchem.1c00440	Serine/threonine-protein kinase TBK1	2
34333981	10.1021/acs.jmedchem.1c00440	NUAK family SNF1-like kinase 1	2
34333981	10.1021/acs.jmedchem.1c00440	Tyrosine-protein kinase JAK2	1
34333981	10.1021/acs.jmedchem.1c00440	High affinity nerve growth factor receptor	1
34333981	10.1021/acs.jmedchem.1c00440	ADMET	1
34333981	10.1021/acs.jmedchem.1c00440	No relevant target	1
34333981	10.1021/acs.jmedchem.1c00440	Serine/threonine-protein kinase PRP4 homolog	1
34333981	10.1021/acs.jmedchem.1c00440	Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha	1
34333981	10.1021/acs.jmedchem.1c00440	Casein kinase II subunit alpha	1
34333981	10.1021/acs.jmedchem.1c00440	Casein kinase II subunit alpha'	1
34333981	10.1021/acs.jmedchem.1c00440	Serine/threonine-protein kinase ULK3	1
34333981	10.1021/acs.jmedchem.1c00440	Non-receptor tyrosine-protein kinase TYK2	1
34333981	10.1021/acs.jmedchem.1c00440	AP2-associated protein kinase 1	1
34333981	10.1021/acs.jmedchem.1c00440	MAP/microtubule affinity-regulating kinase 4	1
34333981	10.1021/acs.jmedchem.1c00440	MAP/microtubule affinity-regulating kinase 3	1
34333981	10.1021/acs.jmedchem.1c00440	Serine/threonine-protein kinase 17A	1
34333981	10.1021/acs.jmedchem.1c00440	Macrophage colony-stimulating factor 1 receptor	1
34333981	10.1021/acs.jmedchem.1c00440	Aurora kinase B	1
34333981	10.1021/acs.jmedchem.1c00440	Serine/threonine-protein kinase 16	1

Data from ChEMBL 36 via Core Engine