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Compound Detail

CHEMBL4166664

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C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-n5cccn5)cc4c32)ccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4166664
Phase Preclinical
Structure Type MOL
InChI Key SVIHDEUPJUWZRH-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
4.16
ALogP
6
HBA
1
HBD
81.8
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 C25H19N5O2
MW 421.46
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.70

Activity Summary

IC50 2 meas. best 7.12
Ki 1 meas. best 7.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 7.12 7.12 75.6 1
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 7.08 7.08 83.0 1
Tyrosine-protein kinase BTK
CHEMBL5251
 Ki 7.01 7.01 97.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 75.6 nM 7.12 Inhibition of recombinant full length His-tagged human BTK expressed in baculovi... 28628824
Cytoplasmic tyrosine-protein kinase BMX IC50 = 83.0 nM 7.08 Inhibition of recombinant full length His-tagged human BMX expressed in baculovi... 28628824
Tyrosine-protein kinase BTK Ki = 97.0 nM 7.01 Irreversible inhibition of recombinant full length His-tagged human BTK expresse... 28628824

Literature References

PubMed DOI Target Context # Activities
28628824 10.1016/j.ejmech.2017.06.016 Tyrosine-protein kinase BTK 14
28628824 10.1016/j.ejmech.2017.06.016 Unchecked 7
28628824 10.1016/j.ejmech.2017.06.016 Pfeiffer 4
28628824 10.1016/j.ejmech.2017.06.016 Ramos 4
28628824 10.1016/j.ejmech.2017.06.016 MOLM-13 4
28628824 10.1016/j.ejmech.2017.06.016 Epidermal growth factor receptor 3
28628824 10.1016/j.ejmech.2017.06.016 Cytoplasmic tyrosine-protein kinase BMX 2
28628824 10.1016/j.ejmech.2017.06.016 Tyrosine-protein kinase JAK2 2
28628824 10.1016/j.ejmech.2017.06.016 K562 1
28628824 10.1016/j.ejmech.2017.06.016 Tyrosine-protein kinase Blk 1
28628824 10.1016/j.ejmech.2017.06.016 OCI-AML-3 1
28628824 10.1016/j.ejmech.2017.06.016 NOMO-1 1
28628824 10.1016/j.ejmech.2017.06.016 CMK 1
28628824 10.1016/j.ejmech.2017.06.016 HL-60 1
28628824 10.1016/j.ejmech.2017.06.016 NB-4 1
28628824 10.1016/j.ejmech.2017.06.016 SKM-1 1
28628824 10.1016/j.ejmech.2017.06.016 HEL 1
28628824 10.1016/j.ejmech.2017.06.016 MOLM-14 1
28628824 10.1016/j.ejmech.2017.06.016 Rec1 1
28628824 10.1016/j.ejmech.2017.06.016 JVM-2 1

Data from ChEMBL 36 via Core Engine