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Compound Detail

CHEMBL4174347

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COc1cc(-n2cc(CN3CCN(C)CC3)nn2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4174347
Phase Preclinical
Structure Type MOL
InChI Key MYBIYOGYGXIDJG-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

612.2
MW (Da)
4.14
ALogP
12
HBA
2
HBD
130.4
PSA (Ų)
0.27
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 C28H34ClN9O3S
MW 612.16
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -2.02

Activity Summary

IC50 11 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 8.96 8.96 1.1 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 8.85 8.4957 1.4 7
KARPAS-299
CHEMBL2366156
 IC50 7.68 7.68 21.0 1
HCC78
CHEMBL4296421
 IC50 7.4 7.4 40.0 1
NCI-H2228
CHEMBL1075536
 IC50 7.02 7.02 95.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase ROS IC50 = 1.1 nM 8.96 Inhibition of recombinant human N-terminal GST-tagged ROS1 cytoplasmic domain (1... 29174809
ALK tyrosine kinase receptor IC50 = 1.4 nM 8.85 Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (10... 29174809
ALK tyrosine kinase receptor IC50 = 2.3 nM 8.64 Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (10... 29174809
ALK tyrosine kinase receptor IC50 = 2.8 nM 8.55 Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (10... 29174809
ALK tyrosine kinase receptor IC50 = 3.0 nM 8.52 Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (10... 29174809
ALK tyrosine kinase receptor IC50 = 3.1 nM 8.51 Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (10... 29174809
ALK tyrosine kinase receptor IC50 = 4.6 nM 8.34 Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (10... 29174809
ALK tyrosine kinase receptor IC50 = 8.7 nM 8.06 Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (10... 29174809
KARPAS-299 IC50 = 21.0 nM 7.68 Antiproliferative activity against human KARPAS299 cells harboring NPM-ALK after... 29174809
HCC78 IC50 = 40.0 nM 7.4 Antiproliferative activity against human HCC78 cells harboring SLC34A2-ROS1 afte... 29174809
NCI-H2228 IC50 = 95.0 nM 7.02 Antiproliferative activity against human NCI-H2228 cells harboring EML4-ALK afte... 29174809

Literature References

PubMed DOI Target Context # Activities
29174809 10.1016/j.ejmech.2017.11.008 ALK tyrosine kinase receptor 10
29174809 10.1016/j.ejmech.2017.11.008 KARPAS-299 3
29174809 10.1016/j.ejmech.2017.11.008 HCC78 3
29174809 10.1016/j.ejmech.2017.11.008 Proto-oncogene tyrosine-protein kinase ROS 2
29174809 10.1016/j.ejmech.2017.11.008 NCI-H2228 1
29174809 10.1016/j.ejmech.2017.11.008 A549 1
29174809 10.1016/j.ejmech.2017.11.008 NCI-H460 1
29174809 10.1016/j.ejmech.2017.11.008 Hepatocyte growth factor receptor 1
29174809 10.1016/j.ejmech.2017.11.008 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine