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Compound Detail

CHEMBL4248834

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C=CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]ccc23)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4248834
Phase Preclinical
Structure Type MOL
InChI Key VCUVORGMNPBWLP-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
3.37
ALogP
2
HBA
3
HBD
88.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N3O2
MW 319.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.47

Activity Summary

IC50 8 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.96 8.4075 1.1 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 1.1 nM 8.96 Inhibition of recombinant human full-length His-tagged BTK cytoplasmic domain ex... 30097367
Tyrosine-protein kinase BTK IC50 = 1.1 nM 8.96 Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 1.1 nM 8.96 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 1.1 nM 8.96 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 1.1 nM 8.96 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 1.1 nM 8.96 Biological Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 57.0 nM 7.24 Inhibition of BTK in human Ramos cells assessed as reduction in intracellular ca... 30097367
Tyrosine-protein kinase BTK IC50 = 550.0 nM 6.26 Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) : The in-house BT... -

Literature References

PubMed DOI Target Context # Activities
30097367 10.1016/j.bmcl.2018.07.041 Unchecked 3
30097367 10.1016/j.bmcl.2018.07.041 Tyrosine-protein kinase BTK 2

Data from ChEMBL 36 via Core Engine