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Compound Detail

CHEMBL5091935

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CC(C)OC1CN(C(=O)NC2CCCCC3C=C(c4ccnc(Nc5cnn(C)c5)n4)C=CC32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5091935
Phase Preclinical
Structure Type MOL
InChI Key XXIOOQODOSHJLA-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
3.90
ALogP
7
HBA
2
HBD
97.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H35N7O2
MW 477.61
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.72

Activity Summary

IC50 2 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.15 8.185 0.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.7 nM 9.15 Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate i... 34734694
Tyrosine-protein kinase BTK IC50 = 60.0 nM 7.22 Inhibition of BTK phosphorylation in human whole blood assessed as reduction in ... 34734694

Literature References

PubMed DOI Target Context # Activities
34734694 10.1021/acs.jmedchem.1c00926 Tyrosine-protein kinase BTK 2
34734694 10.1021/acs.jmedchem.1c00926 No relevant target 2

Data from ChEMBL 36 via Core Engine