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Compound Detail

CHEMBL4209441

SOFNOBRUTINIB
🧪 Phase II
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🧪 Phase II
Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4209441
Name SOFNOBRUTINIB
Phase Phase II
Structure Type MOL
InChI Key RQYDQAPLARKISN-UHFFFAOYSA-N

Known Names

AS-0871 Sofnobrutinib
3
Targets
9
Activities
1
Assay Types
28
PK Parameters
10
Publications
2
Known Names
1
Indications

Molecular Properties

498.5
MW (Da)
3.41
ALogP
10
HBA
3
HBD
136.8
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -tinib

Extended Properties

Molecular Formula C26H23FN8O2
MW 498.52
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.21

Indications

Neoplasms

Activity Summary

IC50 9 meas. best 9.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.41 7.9829 0.4 7
Early activation antigen CD69
CHEMBL3308911
 IC50 5.92 5.92 1200.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.62 4.62 24000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3107.0 ng.hr.mL-1 Mus musculus
AUC 10208.0 ng.hr.mL-1 Mus musculus
AUC 3114.0 ng.hr.mL-1 Mus musculus
AUC 10242.0 ng.hr.mL-1 Mus musculus
AUC 1917.0 ng.hr.mL-1 Rattus norvegicus
AUC 8696.0 ng.hr.mL-1 Rattus norvegicus
AUC 1960.0 ng.hr.mL-1 Rattus norvegicus
AUC 8706.0 ng.hr.mL-1 Rattus norvegicus
CL 10.67 mL.min-1.kg-1 Mus musculus
CL 8.5 mL.min-1.kg-1 Rattus norvegicus
Cmax 5791.14 nM Mus musculus
Cmax 9265.43 nM Mus musculus
Cmax 2760.17 nM Rattus norvegicus
Cmax 2960.76 nM Rattus norvegicus
F 65.8 % Mus musculus
F 44.4 % Rattus norvegicus
MRT 1.3 hr Mus musculus
MRT 1.56 hr Mus musculus
MRT 1.79 hr Rattus norvegicus
MRT 4.88 hr Rattus norvegicus
T1/2 3.27 hr Mus musculus
T1/2 0.95 hr Mus musculus
T1/2 1.51 hr Rattus norvegicus
T1/2 2.44 hr Rattus norvegicus
Tmax 0.5 hr Mus musculus
Tmax 2.0 hr Rattus norvegicus
Vd 3.03 L.kg-1 Mus musculus
Vd 1.1 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.39 nM 9.41 Inhibition of N-terminal DYKDDDDK tagged biotinylated unactivated human recombin... 30216722
Tyrosine-protein kinase BTK IC50 = 4.2 nM 8.38 Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinan... 30216722
Tyrosine-protein kinase BTK IC50 = 13.0 nM 7.89 Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-stimulated B-c... 30216722
Tyrosine-protein kinase BTK IC50 = 14.0 nM 7.85 Inhibition of anti-IgM-stimulated BTK phosphorylation at Tyr223 in human Ramos c... 30216722
Tyrosine-protein kinase BTK IC50 = 19.0 nM 7.72 Inhibition of anti-IgM-stimulated BTK phosphorylation at Tyr551 in human Ramos c... 30216722
Tyrosine-protein kinase BTK IC50 = 26.0 nM 7.58 Inhibition of anti-IgM-stimulated BTK-mediated PLCgamma2 phosphorylation at Tyr1... 30216722
Tyrosine-protein kinase BTK IC50 = 90.0 nM 7.05 Inhibition of BTK phosphorylation in human whole blood assessed as reduction in ... 34734694
Early activation antigen CD69 IC50 = 1200.0 nM 5.92 Inhibition of CD69 in human whole blood preincubated for 30 mins followed by ant... 34734694
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 24000.0 nM 4.62 Inhibition of human ERG expressed in CHO cells at holding potential of -80 mV by... 30216722

Literature References

PubMed DOI Target Context # Activities
30216722 10.1021/acs.jmedchem.8b01147 Mus musculus 16
30216722 10.1021/acs.jmedchem.8b01147 Rattus norvegicus 14
30216722 10.1021/acs.jmedchem.8b01147 Tyrosine-protein kinase BTK 6
30216722 10.1021/acs.jmedchem.8b01147 ADMET 2
34734694 10.1021/acs.jmedchem.1c00926 Tyrosine-protein kinase BTK 2
30216722 10.1021/acs.jmedchem.8b01147 Cytoplasmic tyrosine-protein kinase BMX 1
30216722 10.1021/acs.jmedchem.8b01147 Tyrosine-protein kinase Tec 1
30216722 10.1021/acs.jmedchem.8b01147 No relevant target 1
30216722 10.1021/acs.jmedchem.8b01147 Voltage-gated inwardly rectifying potassium channel KCNH2 1
34734694 10.1021/acs.jmedchem.1c00926 Early activation antigen CD69 1

Data from ChEMBL 36 via Core Engine