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Compound Detail

CHEMBL4279793

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CC(C)Oc1nc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4279793
Phase Preclinical
Structure Type MOL
InChI Key KVYRKNCUQMZBGJ-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

547.1
MW (Da)
3.92
ALogP
10
HBA
3
HBD
124.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31ClN8O3S
MW 547.09
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.71

Activity Summary

IC50 9 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KARPAS-299
CHEMBL2366156
 IC50 7.75 7.75 18.0 1
NCI-H2228
CHEMBL1075536
 IC50 7.34 7.34 46.0 1
HCC78
CHEMBL4296421
 IC50 6.58 6.58 260.0 1
A549
CHEMBL392
 IC50 6.06 6.06 880.0 1
BaF3
CHEMBL614524
 IC50 6.06 6.06 880.0 1
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 5.7 5.7 2000.0 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 5.38 5.2433 4200.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KARPAS-299 IC50 = 18.0 nM 7.75 Antiproliferative activity against human KARPAS299 cells harboring NPM-ALK after... 30223120
NCI-H2228 IC50 = 46.0 nM 7.34 Antiproliferative activity against human NCI-H2228 cells harboring EML4-ALK afte... 30223120
HCC78 IC50 = 260.0 nM 6.58 Antiproliferative activity against human HCC78 cells harboring SLC34A2-ROS1 afte... 30223120
BaF3 IC50 = 880.0 nM 6.06 Antiproliferative activity against mouse BAF3 cells harboring G1202R mutation af... 30223120
A549 IC50 = 880.0 nM 6.06 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 30223120
Proto-oncogene tyrosine-protein kinase ROS IC50 = 2000.0 nM 5.7 Inhibition of human N-terminal GST-tagged ROS cytoplasmic domain (1883 to 2347 r... 30223120
ALK tyrosine kinase receptor IC50 = 4200.0 nM 5.38 Inhibition of human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 r... 30223120
ALK tyrosine kinase receptor IC50 = 4800.0 nM 5.32 Inhibition of human N-terminal GST-tagged ALK L1196M mutant cytoplasmic domain (... 30223120
ALK tyrosine kinase receptor IC50 = 9400.0 nM 5.03 Inhibition of human N-terminal GST-tagged ALK G1202R mutant cytoplasmic domain (... 30223120

Literature References

PubMed DOI Target Context # Activities
30223120 10.1016/j.ejmech.2018.09.012 ALK tyrosine kinase receptor 3
30223120 10.1016/j.ejmech.2018.09.012 NCI-H2228 1
30223120 10.1016/j.ejmech.2018.09.012 KARPAS-299 1
30223120 10.1016/j.ejmech.2018.09.012 HCC78 1
30223120 10.1016/j.ejmech.2018.09.012 BaF3 1
30223120 10.1016/j.ejmech.2018.09.012 A549 1
30223120 10.1016/j.ejmech.2018.09.012 Proto-oncogene tyrosine-protein kinase ROS 1
30223120 10.1016/j.ejmech.2018.09.012 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine