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Compound Detail

CHEMBL5808322

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C=CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c4ccccc4c23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5808322
Phase Preclinical
Structure Type MOL
InChI Key LZDZLKJWIKQOLD-LBPRGKRZSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
2.83
ALogP
3
HBA
3
HBD
91.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21FN4O2
MW 380.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.68

Activity Summary

IC50 3 meas. best 10.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 10.14 10.14 0.1 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.073 nM 10.14 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 0.073 nM 10.14 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 0.073 nM 10.14 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -

Data from ChEMBL 36 via Core Engine