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Compound Detail

CHEMBL4247992

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C=CC(=O)N(C)c1cccc(-c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4247992
Phase Preclinical
Structure Type MOL
InChI Key DSJRFGBKCCHLMV-UHFFFAOYSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
3.70
ALogP
2
HBA
2
HBD
79.2
PSA (Ų)
0.71
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 C21H21N3O2
MW 347.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.61

Activity Summary

IC50 7 meas. best 9.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.64 9.23 0.2 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.23 nM 9.64 Inhibition of recombinant human full-length His-tagged BTK cytoplasmic domain ex... 30097367
Tyrosine-protein kinase BTK IC50 = 0.23 nM 9.64 Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 0.23 nM 9.64 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 0.23 nM 9.64 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 0.23 nM 9.64 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 0.23 nM 9.64 Biological Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 170.0 nM 6.77 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