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Compound Detail

CHEMBL4536955

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COc1cc(N2CCCNC2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4536955
Phase Preclinical
Structure Type MOL
InChI Key KUFBKQQDUMDVPE-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

481.9
MW (Da)
4.50
ALogP
7
HBA
4
HBD
120.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24ClN7O3
MW 481.94
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.57

Activity Summary

IC50 9 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 8.33 8.2033 4.7 3
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 8.28 8.28 5.3 1
HCC78
CHEMBL4296421
 IC50 7.05 7.05 89.0 1
KARPAS-299
CHEMBL2366156
 IC50 7.0 7.0 100.0 1
A549
CHEMBL392
 IC50 6.77 6.77 170.0 1
NCI-H2228
CHEMBL1075536
 IC50 6.66 6.66 220.0 1
HT-29
CHEMBL384
 IC50 5.22 5.22 6070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor IC50 = 4.7 nM 8.33 Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues... 31492532
ALK tyrosine kinase receptor IC50 = 5.1 nM 8.29 Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues... 31492532
Proto-oncogene tyrosine-protein kinase ROS IC50 = 5.3 nM 8.28 Inhibition of recombinant human N-terminal GST-tagged ROS (1883 to 2347 residues... 31492532
ALK tyrosine kinase receptor IC50 = 10.2 nM 7.99 Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues... 31492532
HCC78 IC50 = 89.0 nM 7.05 Antiproliferative activity against human HCC78 cells assessed as reduction in ce... 31492532
KARPAS-299 IC50 = 100.0 nM 7.0 Antiproliferative activity against human KARPAS299 cells assessed as reduction i... 31492532
A549 IC50 = 170.0 nM 6.77 Antiproliferative activity against human A549 cells harbouring EGFR G1202R mutan... 31492532
NCI-H2228 IC50 = 220.0 nM 6.66 Antiproliferative activity against human NCI-H2228 cells assessed as reduction i... 31492532
HT-29 IC50 = 6070.0 nM 5.22 Antiproliferative activity against human HT-29 cells assessed as reduction in ce... 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