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Compound Detail

CHEMBL4557061

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C=CC(=O)NCCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4557061
Phase Preclinical
Structure Type MOL
InChI Key QYSHAEHPLLSZKX-UHFFFAOYSA-N
1
Targets
7
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

493.5
MW (Da)
4.12
ALogP
6
HBA
3
HBD
119.2
PSA (Ų)
0.30
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25F2N5O3
MW 493.51
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.04

Activity Summary

IC50 7 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.15 7.9129 7.0 7

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 = 7.0 nM 8.15 Biochemical Enzyme Assay: The inhibitory activity of the present compounds again... -
Tyrosine-protein kinase BTK IC50 = 7.0 nM 8.15 Inhibition of Btk Enzymatic Activity: The inhibitory activity of the present com... -
Tyrosine-protein kinase BTK IC50 = 7.0 nM 8.15 Enzymatic Activity Assay: The inhibitory activity of the present compounds again... -
Tyrosine-protein kinase BTK IC50 = 7.0 nM 8.15 Inhibition of Btk Enzymatic Activity Assay: The inhibitory activity of the prese... -
Tyrosine-protein kinase BTK IC50 = 8.7 nM 8.06 Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMN... 32083858
Tyrosine-protein kinase BTK IC50 = 18.0 nM 7.75 Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhi... 32083858
Tyrosine-protein kinase BTK IC50 = 105.0 nM 6.98 Inhibition of BTK in human B cells assessed as reduction in anti-IgM/IL4-stimula... 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 Rattus norvegicus 1
32083858 10.1021/acs.jmedchem.9b01916 ADMET 1
32083858 10.1021/acs.jmedchem.9b01916 No relevant target 1

Data from ChEMBL 36 via Core Engine