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Compound Detail

CHEMBL4159459

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

Basic Information

ChEMBL ID CHEMBL4159459
Phase Preclinical
Structure Type MOL
InChI Key ISQNGOQQSMUJCK-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

503.6
MW (Da)
5.39
ALogP
5
HBA
3
HBD
105.1
PSA (Ų)
0.22
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H25N5O3
MW 503.56
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.17

Activity Summary

IC50 7 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 7.39 7.39 40.6 2
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 7.18 7.14 66.0 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.66 6.02 218.0 2
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 5.95 5.95 1130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytoplasmic tyrosine-protein kinase BMX IC50 = 40.6 nM 7.39 Inhibition of recombinant full length His-tagged human BMX expressed in baculovi... 28628824
Cytoplasmic tyrosine-protein kinase BMX IC50 = 40.6 nM 7.39 In vitro Kinase Assay: Purified BMX was mixed with substrate (FAK or Bmxtides), ... -
Tyrosine-protein kinase BTK IC50 = 66.0 nM 7.18 Binding Assay: DiscoverX binding assays were performed according to published me... -
Tyrosine-protein kinase BTK IC50 = 79.1 nM 7.1 Inhibition of recombinant full length His-tagged human BTK expressed in baculovi... 28628824
Tyrosine-protein kinase JAK3 IC50 = 218.0 nM 6.66 Inhibition of recombinant GST-tagged human JAK3 expressed in baculovirus express... 28628824
Tyrosine-protein kinase Blk IC50 = 1130.0 nM 5.95 Inhibition of recombinant full length His-tagged human BLK expressed in baculovi... 28628824
Tyrosine-protein kinase JAK3 IC50 = 4170.0 nM 5.38 Binding Assay: DiscoverX binding assays were performed according to published me... -

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