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Compound Detail

CHEMBL5881482

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CC#CC(=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 CHEMBL5881482
Phase Preclinical
Structure Type MOL
InChI Key VJPPLCNBDLZIFG-CYBMUJFWSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
2.13
ALogP
3
HBA
3
HBD
91.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23FN4O2
MW 370.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.85

Activity Summary

IC50 4 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.7 9.7 0.2 4

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... -

Data from ChEMBL 36 via Core Engine