Compound Detail

CHEMBL4248386

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C=CS(=O)(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)c1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4248386
Phase	Preclinical
Structure Type	MOL
InChI Key	GOOMNGHXGYAHJM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

383.5

MW (Da)

3.74

ALogP

HBA

HBD

105.0

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H21N3O3S
MW	383.47
Aromatic Rings	3
Heavy Atoms	27
NP-Likeness	-0.69

Activity Summary

IC50 14 meas. best 9.85

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase BTK CHEMBL5251	IC50	9.85	9.5343	0.1	7
Tyrosine-protein kinase Tec CHEMBL4246	IC50	9.05	9.05	0.9	1
Tyrosine-protein kinase TXK CHEMBL4367	IC50	8.64	8.64	2.3	1
Cytoplasmic tyrosine-protein kinase BMX CHEMBL3834	IC50	8.48	8.48	3.3	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	IC50	8.08	8.08	8.3	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	IC50	8.0	8.0	10.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	7.96	7.96	11.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	5.96	5.96	1100.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase BTK	IC50	=	0.14	nM	9.85	Inhibition of recombinant human full-length His-tagged BTK cytoplasmic domain ex...	30097367
Tyrosine-protein kinase BTK	IC50	=	0.14	nM	9.85	Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r...	-
Tyrosine-protein kinase BTK	IC50	=	0.14	nM	9.85	Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom...	-
Tyrosine-protein kinase BTK	IC50	=	0.14	nM	9.85	Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom...	-
Tyrosine-protein kinase BTK	IC50	=	0.14	nM	9.85	Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom...	-
Tyrosine-protein kinase BTK	IC50	=	0.14	nM	9.85	Biological Assay: To V-bottom 384-well plates were added test compounds, human r...	-
Tyrosine-protein kinase Tec	IC50	=	0.9	nM	9.05	Inhibition of TEC (unknown origin)	30097367
Tyrosine-protein kinase TXK	IC50	=	2.3	nM	8.64	Inhibition of TXK (unknown origin)	30097367
Cytoplasmic tyrosine-protein kinase BMX	IC50	=	3.3	nM	8.48	Inhibition of BMX (unknown origin)	30097367
Tyrosine-protein kinase ITK/TSK	IC50	=	8.3	nM	8.08	Inhibition of ITK (unknown origin)	30097367
Receptor tyrosine-protein kinase erbB-4	IC50	=	10.0	nM	8.0	Inhibition of HER4 (unknown origin)	30097367
Tyrosine-protein kinase JAK3	IC50	=	11.0	nM	7.96	Inhibition of JAK3 (unknown origin)	30097367
Tyrosine-protein kinase BTK	IC50	=	23.0	nM	7.64	Inhibition of BTK in human Ramos cells assessed as reduction in intracellular ca...	30097367
Tyrosine-protein kinase JAK2	IC50	=	1100.0	nM	5.96	Inhibition of JAK2 (unknown origin)	30097367

Literature References

PubMed	DOI	Target Context	# Activities
30097367	10.1016/j.bmcl.2018.07.041	Unchecked	8
30097367	10.1016/j.bmcl.2018.07.041	Tyrosine-protein kinase BTK	3
30097367	10.1016/j.bmcl.2018.07.041	ADMET	2
30097367	10.1016/j.bmcl.2018.07.041	Receptor tyrosine-protein kinase erbB-4	1
30097367	10.1016/j.bmcl.2018.07.041	Tyrosine-protein kinase JAK3	1
30097367	10.1016/j.bmcl.2018.07.041	Tyrosine-protein kinase TXK	1
30097367	10.1016/j.bmcl.2018.07.041	Tyrosine-protein kinase Tec	1
30097367	10.1016/j.bmcl.2018.07.041	Cytoplasmic tyrosine-protein kinase BMX	1
30097367	10.1016/j.bmcl.2018.07.041	Tyrosine-protein kinase ITK/TSK	1
30097367	10.1016/j.bmcl.2018.07.041	Tyrosine-protein kinase JAK2	1
30097367	10.1016/j.bmcl.2018.07.041	Tyrosine-protein kinase Lck	1

Data from ChEMBL 36 via Core Engine