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Compound Detail

CHEMBL4161149

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C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(N)nc6)cc5c43)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4161149
Phase Preclinical
Structure Type MOL
InChI Key GXANJKDFGYJBEM-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

459.5
MW (Da)
4.26
ALogP
6
HBA
1
HBD
94.1
PSA (Ų)
0.32
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 C28H21N5O2
MW 459.51
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -0.49

Activity Summary

IC50 11 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.22 8.22 6.0 2
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 7.89 7.8833 13.0 3
Tyrosine-protein kinase Tec
CHEMBL4246
 IC50 7.57 7.57 27.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 7.01 7.01 98.0 1
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 6.52 6.52 300.0 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 5.25 5.25 5640.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 6.01 nM 8.22 Inhibition of recombinant full length His-tagged human BTK expressed in baculovi... 28628824
Tyrosine-protein kinase BTK IC50 = 6.0 nM 8.22 Binding Assay: DiscoverX binding assays were performed according to published me... -
Cytoplasmic tyrosine-protein kinase BMX IC50 = 13.0 nM 7.89 Binding Assay: DiscoverX binding assays were performed according to published me... -
Cytoplasmic tyrosine-protein kinase BMX IC50 = 13.3 nM 7.88 Inhibition of recombinant full length His-tagged human BMX expressed in baculovi... 28628824
Cytoplasmic tyrosine-protein kinase BMX IC50 = 13.3 nM 7.88 In vitro Kinase Assay: Purified BMX was mixed with substrate (FAK or Bmxtides), ... -
Tyrosine-protein kinase Tec IC50 = 27.0 nM 7.57 Binding Assay: DiscoverX binding assays were performed according to published me... -
Serine/threonine-protein kinase mTOR IC50 = 98.0 nM 7.01 Binding Assay: DiscoverX binding assays were performed according to published me... -
Tyrosine-protein kinase Blk IC50 = 300.0 nM 6.52 Inhibition of recombinant full length His-tagged human BLK expressed in baculovi... 28628824
Tyrosine-protein kinase Blk IC50 = 300.0 nM 6.52 Binding Assay: DiscoverX binding assays were performed according to published me... -
Tyrosine-protein kinase JAK3 IC50 = 5640.0 nM 5.25 Inhibition of recombinant GST-tagged human JAK3 expressed in baculovirus express... 28628824
Tyrosine-protein kinase JAK3 IC50 = 5640.0 nM 5.25 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