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Compound Detail

CHEMBL4439622

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C=CC(=O)N(CC)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4439622
Phase Preclinical
Structure Type MOL
InChI Key VZROXOWFGUBXPC-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

521.6
MW (Da)
4.86
ALogP
6
HBA
2
HBD
110.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29F2N5O3
MW 521.57
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.14

Activity Summary

IC50 8 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.05 8.7 0.9 7
Cytochrome P450 2D6
CHEMBL289
 IC50 5.9 5.9 1260.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.9 nM 9.05 Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMN... 32083858
Tyrosine-protein kinase BTK IC50 = 1.0 nM 9.0 Biochemical Enzyme Assay: The inhibitory activity of the present compounds again... -
Tyrosine-protein kinase BTK IC50 = 1.0 nM 9.0 Inhibition of Btk Enzymatic Activity: The inhibitory activity of the present com... -
Tyrosine-protein kinase BTK IC50 = 1.0 nM 9.0 Enzymatic Activity Assay: The inhibitory activity of the present compounds again... -
Tyrosine-protein kinase BTK IC50 = 1.0 nM 9.0 Inhibition of Btk Enzymatic Activity Assay: The inhibitory activity of the prese... -
Tyrosine-protein kinase BTK IC50 = 5.0 nM 8.3 Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhi... 32083858
Tyrosine-protein kinase BTK IC50 = 28.0 nM 7.55 Inhibition of BTK in human B cells assessed as reduction in anti-IgM/IL4-stimula... 32083858
Cytochrome P450 2D6 IC50 = 1260.0 nM 5.9 Inhibition of CYP2D6 (unknown origin) 32083858

Literature References

PubMed DOI Target Context # Activities
32083858 10.1021/acs.jmedchem.9b01916 Tyrosine-protein kinase BTK 3
32083858 10.1021/acs.jmedchem.9b01916 No relevant target 2
32083858 10.1021/acs.jmedchem.9b01916 Rattus norvegicus 1
32083858 10.1021/acs.jmedchem.9b01916 ADMET 1
32083858 10.1021/acs.jmedchem.9b01916 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine