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Compound Detail

CHEMBL4638802

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Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(N)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4638802
Phase Preclinical
Structure Type MOL
InChI Key CZZQZFXOEHRQFM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
2.11
ALogP
7
HBA
2
HBD
106.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N5O3
MW 433.51
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.37

Activity Summary

IC50 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 6.44 6.44 360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 360.0 nM 6.44 Inhibition of BTK in human whole blood assessed as reduction in autophosphorylat... 32832028

Literature References

PubMed DOI Target Context # Activities
32832028 10.1021/acsmedchemlett.0c00249 Tyrosine-protein kinase BTK 1

Data from ChEMBL 36 via Core Engine