Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4462528

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(NC(=O)C2CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4462528
Phase Preclinical
Structure Type MOL
InChI Key PKMJFPBKTISKAX-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

466.9
MW (Da)
4.93
ALogP
7
HBA
4
HBD
117.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23ClN6O3
MW 466.93
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.67

Activity Summary

IC50 10 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 8.49 8.49 3.2 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 8.39 8.17 4.1 3
HCC78
CHEMBL4296421
 IC50 6.64 6.64 230.0 1
NCI-H2228
CHEMBL1075536
 IC50 6.31 6.31 490.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.21 6.21 617.0 1
A549
CHEMBL392
 IC50 6.03 6.03 930.0 1
KARPAS-299
CHEMBL2366156
 IC50 5.97 5.97 1060.0 1
HT-29
CHEMBL384
 IC50 5.53 5.53 2960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase ROS IC50 = 3.2 nM 8.49 Inhibition of recombinant human N-terminal GST-tagged ROS (1883 to 2347 residues... 31492532
ALK tyrosine kinase receptor IC50 = 4.1 nM 8.39 Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues... 31492532
ALK tyrosine kinase receptor IC50 = 6.6 nM 8.18 Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues... 31492532
ALK tyrosine kinase receptor IC50 = 11.5 nM 7.94 Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues... 31492532
HCC78 IC50 = 230.0 nM 6.64 Antiproliferative activity against human HCC78 cells assessed as reduction in ce... 31492532
NCI-H2228 IC50 = 490.0 nM 6.31 Antiproliferative activity against human NCI-H2228 cells assessed as reduction i... 31492532
Epidermal growth factor receptor IC50 = 617.0 nM 6.21 Inhibition of recombinant human N-terminal GST-tagged EGFR (669 to 1210 residues... 31492532
A549 IC50 = 930.0 nM 6.03 Antiproliferative activity against human A549 cells harbouring EGFR G1202R mutan... 31492532
KARPAS-299 IC50 = 1060.0 nM 5.97 Antiproliferative activity against human KARPAS299 cells assessed as reduction i... 31492532
HT-29 IC50 = 2960.0 nM 5.53 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