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Compound Detail

CHEMBL4159852

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C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(COc6cccc(C(F)(F)F)c6)cc5)cc4c32)ccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4159852
Phase Preclinical
Structure Type MOL
InChI Key LCJSUUXDTVNFHO-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

605.6
MW (Da)
8.24
ALogP
5
HBA
1
HBD
73.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H26F3N3O3
MW 605.62
Aromatic Rings 6
Heavy Atoms 45
NP-Likeness -1.14

Activity Summary

IC50 7 meas. best 7.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 7.74 7.6133 18.1 3
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 7.43 7.43 37.0 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.19 6.19 650.0 1
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 5.69 5.69 2060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytoplasmic tyrosine-protein kinase BMX IC50 = 18.1 nM 7.74 In vitro Kinase Assay: Purified BMX was mixed with substrate (FAK or Bmxtides), ... -
Cytoplasmic tyrosine-protein kinase BMX IC50 = 28.1 nM 7.55 Inhibition of recombinant full length His-tagged human BMX expressed in baculovi... 28628824
Cytoplasmic tyrosine-protein kinase BMX IC50 = 28.0 nM 7.55 Binding Assay: DiscoverX binding assays were performed according to published me... -
Tyrosine-protein kinase BTK IC50 = 37.2 nM 7.43 Inhibition of recombinant full length His-tagged human BTK expressed in baculovi... 28628824
Tyrosine-protein kinase BTK IC50 = 37.0 nM 7.43 Binding Assay: DiscoverX binding assays were performed according to published me... -
Tyrosine-protein kinase JAK3 IC50 = 650.0 nM 6.19 Inhibition of recombinant GST-tagged human JAK3 expressed in baculovirus express... 28628824
Tyrosine-protein kinase Blk IC50 = 2060.0 nM 5.69 Inhibition of recombinant full length His-tagged human BLK expressed in baculovi... 28628824

Literature References

PubMed DOI Target Context # Activities
28628824 10.1016/j.ejmech.2017.06.016 Tyrosine-protein kinase BTK 1
28628824 10.1016/j.ejmech.2017.06.016 Cytoplasmic tyrosine-protein kinase BMX 1
28628824 10.1016/j.ejmech.2017.06.016 Tyrosine-protein kinase Blk 1
28628824 10.1016/j.ejmech.2017.06.016 Tyrosine-protein kinase JAK3 1

Data from ChEMBL 36 via Core Engine