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Compound Detail

CHEMBL4546844

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COc1cc(NC(=O)NC2CCC(=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4546844
Phase Preclinical
Structure Type MOL
InChI Key SNYQSPGQFDKITH-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

538.0
MW (Da)
5.22
ALogP
8
HBA
5
HBD
146.4
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28ClN7O4
MW 538.01
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.37

Activity Summary

IC50 10 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 8.6 8.3467 2.5 3
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 8.43 8.43 3.7 1
HCC78
CHEMBL4296421
 IC50 7.17 7.17 67.0 1
KARPAS-299
CHEMBL2366156
 IC50 7.11 7.11 77.0 1
A549
CHEMBL392
 IC50 6.72 6.24 190.0 2
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 6.49 6.49 325.0 1
NCI-H2228
CHEMBL1075536
 IC50 6.26 6.26 550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor IC50 = 2.5 nM 8.6 Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues... 31492532
Proto-oncogene tyrosine-protein kinase ROS IC50 = 3.7 nM 8.43 Inhibition of recombinant human N-terminal GST-tagged ROS (1883 to 2347 residues... 31492532
ALK tyrosine kinase receptor IC50 = 3.9 nM 8.41 Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues... 31492532
ALK tyrosine kinase receptor IC50 = 9.3 nM 8.03 Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues... 31492532
HCC78 IC50 = 67.0 nM 7.17 Antiproliferative activity against human HCC78 cells assessed as reduction in ce... 31492532
KARPAS-299 IC50 = 77.0 nM 7.11 Antiproliferative activity against human KARPAS299 cells assessed as reduction i... 31492532
A549 IC50 = 190.0 nM 6.72 Antiproliferative activity against human A549 cells harbouring EGFR G1202R mutan... 31492532
Hepatocyte growth factor receptor IC50 = 325.0 nM 6.49 Inhibition of recombinant human N-terminal GST-tagged MET (956 to 1390 residues)... 31492532
NCI-H2228 IC50 = 550.0 nM 6.26 Antiproliferative activity against human NCI-H2228 cells assessed as reduction i... 31492532
A549 IC50 = 1720.0 nM 5.76 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 ALK tyrosine kinase receptor 3
31492532 10.1016/j.bmc.2019.115051 A549 2
31492532 10.1016/j.bmc.2019.115051 NCI-H2228 1
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 Proto-oncogene tyrosine-protein kinase ROS 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