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Compound Detail

CHEMBL4241723

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Cc1[nH]c2c(C(N)=O)ccc(-c3cccc(-n4cnc5ccccc5c4=O)c3C)c2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4241723
Phase Preclinical
Structure Type MOL
InChI Key NXMFFUWGMHKEJX-UHFFFAOYSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
4.56
ALogP
4
HBA
2
HBD
93.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22N4O2
MW 422.49
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -0.68

Activity Summary

IC50 7 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 7.92 7.6529 12.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 12.0 nM 7.92 Inhibition of recombinant human full-length His-tagged BTK cytoplasmic domain ex... 30097367
Tyrosine-protein kinase BTK IC50 = 12.0 nM 7.92 Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 12.0 nM 7.92 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 12.0 nM 7.92 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 12.0 nM 7.92 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 12.0 nM 7.92 Biological Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 890.0 nM 6.05 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