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Compound Detail

CHEMBL4175202

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C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(N7CCN(C)CC7)cc6)cc5c43)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4175202
Phase Preclinical
Structure Type MOL
InChI Key DNXDQVLTWZNPEQ-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

541.7
MW (Da)
5.03
ALogP
6
HBA
0
HBD
61.7
PSA (Ų)
0.24
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H31N5O2
MW 541.66
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -0.82

Activity Summary

IC50 8 meas. best 6.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 6.81 6.81 155.0 2
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 6.4 6.4 399.0 3
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 6.29 6.29 516.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 5.81 5.53 1560.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 155.0 nM 6.81 Inhibition of recombinant full length His-tagged human BTK expressed in baculovi... 28628824
Tyrosine-protein kinase BTK IC50 = 155.0 nM 6.81 Binding Assay: DiscoverX binding assays were performed according to published me... -
Cytoplasmic tyrosine-protein kinase BMX IC50 = 399.0 nM 6.4 Inhibition of recombinant full length His-tagged human BMX expressed in baculovi... 28628824
Cytoplasmic tyrosine-protein kinase BMX IC50 = 399.0 nM 6.4 In vitro Kinase Assay: Purified BMX was mixed with substrate (FAK or Bmxtides), ... -
Cytoplasmic tyrosine-protein kinase BMX IC50 = 399.0 nM 6.4 Binding Assay: DiscoverX binding assays were performed according to published me... -
Serine/threonine-protein kinase mTOR IC50 = 516.0 nM 6.29 Binding Assay: DiscoverX binding assays were performed according to published me... -
Tyrosine-protein kinase JAK3 IC50 = 1560.0 nM 5.81 Inhibition of recombinant GST-tagged human JAK3 expressed in baculovirus express... 28628824
Tyrosine-protein kinase JAK3 IC50 = 5580.0 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