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Compound Detail

CHEMBL4242527

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C=CS(=O)(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4242527
Phase Preclinical
Structure Type MOL
InChI Key JNNDLQDMNXKSCP-UHFFFAOYSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
3.44
ALogP
3
HBA
3
HBD
105.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N3O3S
MW 369.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.83

Activity Summary

IC50 7 meas. best 10.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 10.11 9.8286 0.1 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.077 nM 10.11 Inhibition of recombinant human full-length His-tagged BTK cytoplasmic domain ex... 30097367
Tyrosine-protein kinase BTK IC50 = 0.08 nM 10.1 Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 0.08 nM 10.1 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 0.08 nM 10.1 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 0.08 nM 10.1 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 0.08 nM 10.1 Biological Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 6.4 nM 8.19 Inhibition of BTK in human Ramos cells assessed as reduction in intracellular ca... 30097367

Literature References

PubMed DOI Target Context # Activities
30097367 10.1016/j.bmcl.2018.07.041 Tyrosine-protein kinase BTK 2

Data from ChEMBL 36 via Core Engine