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Compound Detail

CHEMBL4562805

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COc1cc(NC(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4562805
Phase Preclinical
Structure Type MOL
InChI Key UQWDXRWKSYDDTE-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

512.0
MW (Da)
4.45
ALogP
8
HBA
4
HBD
129.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26ClN7O4
MW 511.97
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.80

Activity Summary

IC50 9 meas. best 9.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 9.14 9.14 0.7 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 9.04 8.6967 0.9 3
KARPAS-299
CHEMBL2366156
 IC50 7.57 7.57 27.0 1
A549
CHEMBL392
 IC50 7.52 6.655 30.0 2
HCC78
CHEMBL4296421
 IC50 7.39 7.39 41.0 1
NCI-H2228
CHEMBL1075536
 IC50 7.25 7.25 56.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase ROS IC50 = 0.73 nM 9.14 Inhibition of recombinant human N-terminal GST-tagged ROS (1883 to 2347 residues... 31492532
ALK tyrosine kinase receptor IC50 = 0.91 nM 9.04 Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues... 31492532
ALK tyrosine kinase receptor IC50 = 2.1 nM 8.68 Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues... 31492532
ALK tyrosine kinase receptor IC50 = 4.3 nM 8.37 Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues... 31492532
KARPAS-299 IC50 = 27.0 nM 7.57 Antiproliferative activity against human KARPAS299 cells assessed as reduction i... 31492532
A549 IC50 = 30.0 nM 7.52 Antiproliferative activity against human A549 cells harbouring EGFR G1202R mutan... 31492532
HCC78 IC50 = 41.0 nM 7.39 Antiproliferative activity against human HCC78 cells assessed as reduction in ce... 31492532
NCI-H2228 IC50 = 56.0 nM 7.25 Antiproliferative activity against human NCI-H2228 cells assessed as reduction i... 31492532
A549 IC50 = 1610.0 nM 5.79 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31492532

Literature References

PubMed DOI Target Context # Activities
31492532 10.1016/j.bmc.2019.115051 NCI-H2228 9
31492532 10.1016/j.bmc.2019.115051 ALK tyrosine kinase receptor 5
31492532 10.1016/j.bmc.2019.115051 A549 3
31492532 10.1016/j.bmc.2019.115051 Proto-oncogene tyrosine-protein kinase ROS 2
31492532 10.1016/j.bmc.2019.115051 KARPAS-299 1
31492532 10.1016/j.bmc.2019.115051 HCC78 1
31492532 10.1016/j.bmc.2019.115051 HT-29 1
31492532 10.1016/j.bmc.2019.115051 Epidermal growth factor receptor 1
31492532 10.1016/j.bmc.2019.115051 Hepatocyte growth factor receptor 1

Data from ChEMBL 36 via Core Engine