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Compound Detail

CHEMBL4645440

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C=CS(=O)(=O)N[C@H]1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4645440
Phase Preclinical
Structure Type MOL
InChI Key QFVONLVPWAQSQW-ZDUSSCGKSA-N
1
Targets
10
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
1.92
ALogP
4
HBA
3
HBD
108.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N4O3S
MW 376.48
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.96

Activity Summary

IC50 10 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.22 8.479 0.6 10

Pharmacokinetic Data

Parameter Value Units Species
Cmax 127.0 nM Mus musculus
T1/2 0.8333 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.6 nM 9.22 Inhibition of recombinant human BTK using fluoresceinated peptide as substrate a... 30893553
Tyrosine-protein kinase BTK IC50 = 0.72 nM 9.14 Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 0.72 nM 9.14 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 0.72 nM 9.14 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 0.72 nM 9.14 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 0.72 nM 9.14 Biological Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 15.0 nM 7.82 Inhibition of BTK in human Ramos B cells assessed as reduction in BCR-stimulated... 30893553
Tyrosine-protein kinase BTK IC50 = 21.5 nM 7.67 Inhibition of BTK in human whole blood cells after 120 mins by ELISA 30893553
Tyrosine-protein kinase BTK IC50 = 46.6 nM 7.33 Inhibition of BTK in human whole blood cells after 1 hr by ELISA 30893553
Tyrosine-protein kinase BTK IC50 = 89.8 nM 7.05 Inhibition of BTK in human whole blood cells after 30 mins by ELISA 30893553

Literature References

PubMed DOI Target Context # Activities
30893553 10.1021/acs.jmedchem.9b00167 Tyrosine-protein kinase BTK 5
30893553 10.1021/acs.jmedchem.9b00167 ADMET 3

Data from ChEMBL 36 via Core Engine