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Compound Detail

CHEMBL4284800

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COc1nc(N2CCSCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4284800
Phase Preclinical
Structure Type MOL
InChI Key MWHLYEWPBNPDLM-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

522.1
MW (Da)
3.95
ALogP
10
HBA
3
HBD
121.4
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24ClN7O3S2
MW 522.06
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.82

Activity Summary

IC50 9 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H2228
CHEMBL1075536
 IC50 7.62 7.62 24.0 1
KARPAS-299
CHEMBL2366156
 IC50 7.57 7.57 27.0 1
BaF3
CHEMBL614524
 IC50 7.3 7.3 50.0 1
HCC78
CHEMBL4296421
 IC50 7.1 7.1 80.0 1
A549
CHEMBL392
 IC50 6.07 6.07 850.0 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 5.8 5.4833 1600.0 3
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 5.21 5.21 6100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H2228 IC50 = 24.0 nM 7.62 Antiproliferative activity against human NCI-H2228 cells harboring EML4-ALK afte... 30223120
KARPAS-299 IC50 = 27.0 nM 7.57 Antiproliferative activity against human KARPAS299 cells harboring NPM-ALK after... 30223120
BaF3 IC50 = 50.0 nM 7.3 Antiproliferative activity against mouse BAF3 cells harboring G1202R mutation af... 30223120
HCC78 IC50 = 80.0 nM 7.1 Antiproliferative activity against human HCC78 cells harboring SLC34A2-ROS1 afte... 30223120
A549 IC50 = 850.0 nM 6.07 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 30223120
ALK tyrosine kinase receptor IC50 = 1600.0 nM 5.8 Inhibition of human N-terminal GST-tagged ALK L1196M mutant cytoplasmic domain (... 30223120
ALK tyrosine kinase receptor IC50 = 2800.0 nM 5.55 Inhibition of human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 r... 30223120
Proto-oncogene tyrosine-protein kinase ROS IC50 = 6100.0 nM 5.21 Inhibition of human N-terminal GST-tagged ROS cytoplasmic domain (1883 to 2347 r... 30223120
ALK tyrosine kinase receptor IC50 = 7900.0 nM 5.1 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