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Compound Detail

CHEMBL4642827

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CC#CC(=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 CHEMBL4642827
Phase Preclinical
Structure Type MOL
InChI Key FINWLFMFLDVOFY-AWEZNQCLSA-N
1
Targets
7
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
1.99
ALogP
3
HBA
3
HBD
91.2
PSA (Ų)
0.74
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 C20H24N4O2
MW 352.44
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.73

Activity Summary

IC50 7 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.28 9.0114 0.5 7

Pharmacokinetic Data

Parameter Value Units Species
AUC 387.68 ng.hr.mL-1 Mus musculus
Cmax 490.0 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.52 nM 9.28 Inhibition of recombinant human BTK using fluoresceinated peptide as substrate a... 30893553
Tyrosine-protein kinase BTK IC50 = 0.52 nM 9.28 Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 0.52 nM 9.28 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 0.52 nM 9.28 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 0.52 nM 9.28 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 0.52 nM 9.28 Biological Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 40.0 nM 7.4 Inhibition of BTK in human Ramos B cells assessed as reduction in BCR-stimulated... 30893553

Literature References

PubMed DOI Target Context # Activities
30893553 10.1021/acs.jmedchem.9b00167 Tyrosine-protein kinase BTK 2
30893553 10.1021/acs.jmedchem.9b00167 ADMET 2

Data from ChEMBL 36 via Core Engine