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Compound Detail

CHEMBL4291608

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COc1nc(N2CCN(CCO)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4291608
Phase Preclinical
Structure Type MOL
InChI Key JMBWLYVUGRWJQL-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

549.1
MW (Da)
2.51
ALogP
11
HBA
4
HBD
144.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29ClN8O4S
MW 549.06
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.67

Activity Summary

IC50 8 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KARPAS-299
CHEMBL2366156
 IC50 7.42 7.42 38.0 1
NCI-H2228
CHEMBL1075536
 IC50 7.16 7.16 70.0 1
BaF3
CHEMBL614524
 IC50 7.05 7.05 90.0 1
HCC78
CHEMBL4296421
 IC50 6.96 6.96 110.0 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 5.66 5.4233 2200.0 3
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KARPAS-299 IC50 = 38.0 nM 7.42 Antiproliferative activity against human KARPAS299 cells harboring NPM-ALK after... 30223120
NCI-H2228 IC50 = 70.0 nM 7.16 Antiproliferative activity against human NCI-H2228 cells harboring EML4-ALK afte... 30223120
BaF3 IC50 = 90.0 nM 7.05 Antiproliferative activity against mouse BAF3 cells harboring G1202R mutation af... 30223120
HCC78 IC50 = 110.0 nM 6.96 Antiproliferative activity against human HCC78 cells harboring SLC34A2-ROS1 afte... 30223120
ALK tyrosine kinase receptor IC50 = 2200.0 nM 5.66 Inhibition of human N-terminal GST-tagged ALK L1196M mutant cytoplasmic domain (... 30223120
ALK tyrosine kinase receptor IC50 = 3200.0 nM 5.5 Inhibition of human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 r... 30223120
Proto-oncogene tyrosine-protein kinase ROS IC50 = 3400.0 nM 5.47 Inhibition of human N-terminal GST-tagged ROS cytoplasmic domain (1883 to 2347 r... 30223120
ALK tyrosine kinase receptor IC50 = 7800.0 nM 5.11 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 KARPAS-299 1
30223120 10.1016/j.ejmech.2018.09.012 NCI-H2228 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