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Compound Detail

CHEMBL4159628

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C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccoc5)cc4c32)ccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4159628
Phase Preclinical
Structure Type MOL
InChI Key KOIOINMFIPQGKH-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
5.23
ALogP
5
HBA
1
HBD
77.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H19N3O3
MW 421.46
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -0.80

Activity Summary

IC50 9 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 7.92 7.92 12.0 3
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 7.77 7.765 17.0 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.76 7.035 17.4 2
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 5.68 5.68 2090.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 5.32 5.32 4790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytoplasmic tyrosine-protein kinase BMX IC50 = 12.1 nM 7.92 Inhibition of recombinant full length His-tagged human BMX expressed in baculovi... 28628824
Cytoplasmic tyrosine-protein kinase BMX IC50 = 12.1 nM 7.92 In vitro Kinase Assay: Purified BMX was mixed with substrate (FAK or Bmxtides), ... -
Cytoplasmic tyrosine-protein kinase BMX IC50 = 12.0 nM 7.92 Binding Assay: DiscoverX binding assays were performed according to published me... -
Tyrosine-protein kinase BTK IC50 = 17.0 nM 7.77 Binding Assay: DiscoverX binding assays were performed according to published me... -
Tyrosine-protein kinase JAK3 IC50 = 17.4 nM 7.76 Inhibition of recombinant GST-tagged human JAK3 expressed in baculovirus express... 28628824
Tyrosine-protein kinase BTK IC50 = 17.4 nM 7.76 Inhibition of recombinant full length His-tagged human BTK expressed in baculovi... 28628824
Tyrosine-protein kinase JAK3 IC50 = 492.0 nM 6.31 Binding Assay: DiscoverX binding assays were performed according to published me... -
Tyrosine-protein kinase Blk IC50 = 2090.0 nM 5.68 Inhibition of recombinant full length His-tagged human BLK expressed in baculovi... 28628824
Serine/threonine-protein kinase mTOR IC50 = 4790.0 nM 5.32 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 JAK3 1
28628824 10.1016/j.ejmech.2017.06.016 Tyrosine-protein kinase Blk 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 BTK 1

Data from ChEMBL 36 via Core Engine