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Compound Detail

CHEMBL4166436

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COc1cc(-n2cc(CN3C[C@@H](C)N[C@@H](C)C3)nn2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4166436
Phase Preclinical
Structure Type MOL
InChI Key GZSOMRIONXRGEX-BGYRXZFFSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

626.2
MW (Da)
4.57
ALogP
12
HBA
3
HBD
139.2
PSA (Ų)
0.23
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 C29H36ClN9O3S
MW 626.19
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -1.74

Activity Summary

IC50 8 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 8.52 8.52 3.0 1
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 8.52 8.52 3.0 1
KARPAS-299
CHEMBL2366156
 IC50 7.43 7.43 37.0 1
NCI-H2228
CHEMBL1075536
 IC50 7.1 7.1 80.0 1
HCC78
CHEMBL4296421
 IC50 7.02 7.02 96.0 1
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 6.14 6.14 731.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.06 6.06 865.0 1
NCI-H460
CHEMBL396
 IC50 6.06 6.06 880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor IC50 = 3.0 nM 8.52 Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (10... 29174809
Proto-oncogene tyrosine-protein kinase ROS IC50 = 3.0 nM 8.52 Inhibition of recombinant human N-terminal GST-tagged ROS1 cytoplasmic domain (1... 29174809
KARPAS-299 IC50 = 37.0 nM 7.43 Antiproliferative activity against human KARPAS299 cells harboring NPM-ALK after... 29174809
NCI-H2228 IC50 = 80.0 nM 7.1 Antiproliferative activity against human NCI-H2228 cells harboring EML4-ALK afte... 29174809
HCC78 IC50 = 96.0 nM 7.02 Antiproliferative activity against human HCC78 cells harboring SLC34A2-ROS1 afte... 29174809
Hepatocyte growth factor receptor IC50 = 731.0 nM 6.14 Inhibition of recombinant human N-terminal GST-tagged c-MET cytoplasmic domain (... 29174809
NCI-H460 IC50 = 880.0 nM 6.06 Antiproliferative activity against human NCI-H460 cells after 72 hrs by MTT assa... 29174809
Epidermal growth factor receptor IC50 = 865.0 nM 6.06 Inhibition of recombinant human N-terminal GST-tagged EGFR cytoplasmic domain (6... 29174809

Literature References

PubMed DOI Target Context # Activities
29174809 10.1016/j.ejmech.2017.11.008 NCI-H2228 1
29174809 10.1016/j.ejmech.2017.11.008 KARPAS-299 1
29174809 10.1016/j.ejmech.2017.11.008 HCC78 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 ALK tyrosine kinase receptor 1
29174809 10.1016/j.ejmech.2017.11.008 Proto-oncogene tyrosine-protein kinase ROS 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