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Compound Detail

CHEMBL5904647

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C=CS(=O)(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5904647
Phase Preclinical
Structure Type MOL
InChI Key JCBOJMWYAZNAFY-LBPRGKRZSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
2.05
ALogP
4
HBA
3
HBD
108.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23FN4O3S
MW 394.47
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.07

Activity Summary

IC50 5 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.7 9.668 0.2 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.2 nM 9.7 Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 0.2 nM 9.7 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 0.2 nM 9.7 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 0.2 nM 9.7 Biological Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 0.29 nM 9.54 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -

Data from ChEMBL 36 via Core Engine