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Compound Detail

CHEMBL4591291

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C=CC(=O)N1CC[C@@H]1COc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4591291
Phase Preclinical
Structure Type MOL
InChI Key VNHKOUCVWYOOAC-LJQANCHMSA-N
1
Targets
7
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

519.5
MW (Da)
4.61
ALogP
6
HBA
2
HBD
110.4
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27F2N5O3
MW 519.55
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.84

Activity Summary

IC50 7 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.12 7.5529 7.5 7

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 7.5 nM 8.12 Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMN... 32083858
Tyrosine-protein kinase BTK IC50 = 17.0 nM 7.77 Biochemical Enzyme Assay: The inhibitory activity of the present compounds again... -
Tyrosine-protein kinase BTK IC50 = 17.0 nM 7.77 Inhibition of Btk Enzymatic Activity: The inhibitory activity of the present com... -
Tyrosine-protein kinase BTK IC50 = 17.0 nM 7.77 Enzymatic Activity Assay: The inhibitory activity of the present compounds again... -
Tyrosine-protein kinase BTK IC50 = 17.0 nM 7.77 Inhibition of Btk Enzymatic Activity Assay: The inhibitory activity of the prese... -
Tyrosine-protein kinase BTK IC50 = 60.0 nM 7.22 Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhi... 32083858
Tyrosine-protein kinase BTK IC50 = 354.0 nM 6.45 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