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Compound Detail

CHEMBL4160923

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C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cn[nH]c6)cc5c43)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4160923
Phase Preclinical
Structure Type MOL
InChI Key ILXFYIOJPFUYGX-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
4.00
ALogP
5
HBA
1
HBD
83.9
PSA (Ų)
0.34
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H19N5O2
MW 433.47
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -0.97

Activity Summary

IC50 11 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 8.06 8.0567 8.8 3
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 7.92 7.915 12.0 2
Tyrosine-protein kinase Tec
CHEMBL4246
 IC50 7.24 7.24 57.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 6.68 6.68 209.0 1
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 6.61 6.61 246.0 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 5.67 5.67 2150.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytoplasmic tyrosine-protein kinase BMX IC50 = 8.75 nM 8.06 Inhibition of recombinant full length His-tagged human BMX expressed in baculovi... 28628824
Cytoplasmic tyrosine-protein kinase BMX IC50 = 8.75 nM 8.06 In vitro Kinase Assay: Purified BMX was mixed with substrate (FAK or Bmxtides), ... -
Cytoplasmic tyrosine-protein kinase BMX IC50 = 9.0 nM 8.05 Binding Assay: DiscoverX binding assays were performed according to published me... -
Tyrosine-protein kinase BTK IC50 = 12.0 nM 7.92 Binding Assay: DiscoverX binding assays were performed according to published me... -
Tyrosine-protein kinase BTK IC50 = 12.3 nM 7.91 Inhibition of recombinant full length His-tagged human BTK expressed in baculovi... 28628824
Tyrosine-protein kinase Tec IC50 = 57.0 nM 7.24 Binding Assay: DiscoverX binding assays were performed according to published me... -
Serine/threonine-protein kinase mTOR IC50 = 209.0 nM 6.68 Binding Assay: DiscoverX binding assays were performed according to published me... -
Tyrosine-protein kinase Blk IC50 = 246.0 nM 6.61 Inhibition of recombinant full length His-tagged human BLK expressed in baculovi... 28628824
Tyrosine-protein kinase Blk IC50 = 247.0 nM 6.61 Binding Assay: DiscoverX binding assays were performed according to published me... -
Tyrosine-protein kinase JAK3 IC50 = 2150.0 nM 5.67 Inhibition of recombinant GST-tagged human JAK3 expressed in baculovirus express... 28628824
Tyrosine-protein kinase JAK3 IC50 = 2150.0 nM 5.67 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