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Compound Detail

CHEMBL4162994

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C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccccc5)cc4c32)ccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4162994
Phase Preclinical
Structure Type MOL
InChI Key SXXRMKLCTXMFPH-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
5.64
ALogP
4
HBA
1
HBD
64.0
PSA (Ų)
0.30
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 C28H21N3O2
MW 431.50
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.00

Activity Summary

IC50 9 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 7.8 7.8 15.9 3
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.6 7.6 25.3 1
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 7.6 7.6 25.0 2
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 6.68 6.68 210.0 1
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 6.6 6.6 250.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytoplasmic tyrosine-protein kinase BMX IC50 = 15.9 nM 7.8 Inhibition of recombinant full length His-tagged human BMX expressed in baculovi... 28628824
Cytoplasmic tyrosine-protein kinase BMX IC50 = 15.9 nM 7.8 In vitro Kinase Assay: Purified BMX was mixed with substrate (FAK or Bmxtides), ... -
Cytoplasmic tyrosine-protein kinase BMX IC50 = 16.0 nM 7.8 Binding Assay: DiscoverX binding assays were performed according to published me... -
Tyrosine-protein kinase JAK3 IC50 = 25.3 nM 7.6 Inhibition of recombinant GST-tagged human JAK3 expressed in baculovirus express... 28628824
Tyrosine-protein kinase BTK IC50 = 25.3 nM 7.6 Inhibition of recombinant full length His-tagged human BTK expressed in baculovi... 28628824
Tyrosine-protein kinase BTK IC50 = 25.0 nM 7.6 Binding Assay: DiscoverX binding assays were performed according to published me... -
Serine/threonine-protein kinase mTOR IC50 = 210.0 nM 6.68 Binding Assay: DiscoverX binding assays were performed according to published me... -
Tyrosine-protein kinase Blk IC50 = 250.0 nM 6.6 Inhibition of recombinant full length His-tagged human BLK expressed in baculovi... 28628824
Tyrosine-protein kinase Blk IC50 = 250.0 nM 6.6 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