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Compound Detail

CHEMBL4161110

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C=CC(=O)Nc1cccc(-n2c(=O)ccc3cnc4ccc(-c5cn[nH]c5)cc4c32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4161110
Phase Preclinical
Structure Type MOL
InChI Key COWVAFPFSREMEQ-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

407.4
MW (Da)
4.05
ALogP
5
HBA
2
HBD
92.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17N5O2
MW 407.43
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.25

Activity Summary

IC50 8 meas. best 7.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 7.98 7.9733 10.5 3
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 7.75 7.75 17.7 2
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 7.39 7.39 41.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.65 6.65 224.0 1
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 6.53 6.53 293.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytoplasmic tyrosine-protein kinase BMX IC50 = 10.5 nM 7.98 Inhibition of recombinant full length His-tagged human BMX expressed in baculovi... 28628824
Cytoplasmic tyrosine-protein kinase BMX IC50 = 10.5 nM 7.98 In vitro Kinase Assay: Purified BMX was mixed with substrate (FAK or Bmxtides), ... -
Cytoplasmic tyrosine-protein kinase BMX IC50 = 11.0 nM 7.96 Binding Assay: DiscoverX binding assays were performed according to published me... -
Tyrosine-protein kinase BTK IC50 = 17.7 nM 7.75 Inhibition of recombinant full length His-tagged human BTK expressed in baculovi... 28628824
Tyrosine-protein kinase BTK IC50 = 18.0 nM 7.75 Binding Assay: DiscoverX binding assays were performed according to published me... -
Serine/threonine-protein kinase mTOR IC50 = 41.0 nM 7.39 Binding Assay: DiscoverX binding assays were performed according to published me... -
Tyrosine-protein kinase JAK3 IC50 = 224.0 nM 6.65 Inhibition of recombinant GST-tagged human JAK3 expressed in baculovirus express... 28628824
Tyrosine-protein kinase Blk IC50 = 293.0 nM 6.53 Inhibition of recombinant full length His-tagged human BLK expressed in baculovi... 28628824

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