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Compound Detail

CHEMBL4170077

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

Basic Information

ChEMBL ID CHEMBL4170077
Phase Preclinical
Structure Type MOL
InChI Key CEJHRMYKGWBHHX-ZHACJKMWSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
6.14
ALogP
4
HBA
1
HBD
64.0
PSA (Ų)
0.20
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H23N3O2
MW 457.53
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -0.80

Activity Summary

IC50 7 meas. best 7.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 7.56 7.5567 27.8 3
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 6.98 6.98 105.0 2
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 6.22 6.22 607.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 5.25 5.25 5580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytoplasmic tyrosine-protein kinase BMX IC50 = 27.8 nM 7.56 Inhibition of recombinant full length His-tagged human BMX expressed in baculovi... 28628824
Cytoplasmic tyrosine-protein kinase BMX IC50 = 27.8 nM 7.56 In vitro Kinase Assay: Purified BMX was mixed with substrate (FAK or Bmxtides), ... -
Cytoplasmic tyrosine-protein kinase BMX IC50 = 28.0 nM 7.55 Binding Assay: DiscoverX binding assays were performed according to published me... -
Tyrosine-protein kinase BTK IC50 = 105.0 nM 6.98 Inhibition of recombinant full length His-tagged human BTK expressed in baculovi... 28628824
Tyrosine-protein kinase BTK IC50 = 105.0 nM 6.98 Binding Assay: DiscoverX binding assays were performed according to published me... -
Tyrosine-protein kinase Blk IC50 = 607.0 nM 6.22 Inhibition of recombinant full length His-tagged human BLK expressed in baculovi... 28628824
Tyrosine-protein kinase JAK3 IC50 = 5580.0 nM 5.25 Inhibition of recombinant GST-tagged human JAK3 expressed in baculovirus express... 28628824

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