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Compound Detail

CHEMBL4471142

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COc1cc(N2CCCC2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4471142
Phase Preclinical
Structure Type MOL
InChI Key BAKDYDIANXRUHQ-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

466.9
MW (Da)
4.71
ALogP
7
HBA
3
HBD
108.5
PSA (Ų)
0.46
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 C23H23ClN6O3
MW 466.93
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.59

Activity Summary

IC50 11 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 8.54 8.1833 2.9 3
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 8.36 8.36 4.4 1
HCC78
CHEMBL4296421
 IC50 7.01 7.01 97.0 1
NCI-H2228
CHEMBL1075536
 IC50 6.66 6.66 220.0 1
KARPAS-299
CHEMBL2366156
 IC50 6.66 6.66 220.0 1
A549
CHEMBL392
 IC50 6.39 5.885 410.0 2
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 6.27 6.27 532.0 1
HT-29
CHEMBL384
 IC50 5.82 5.82 1530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor IC50 = 2.9 nM 8.54 Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues... 31492532
Proto-oncogene tyrosine-protein kinase ROS IC50 = 4.4 nM 8.36 Inhibition of recombinant human N-terminal GST-tagged ROS (1883 to 2347 residues... 31492532
ALK tyrosine kinase receptor IC50 = 6.2 nM 8.21 Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues... 31492532
ALK tyrosine kinase receptor IC50 = 15.7 nM 7.8 Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues... 31492532
HCC78 IC50 = 97.0 nM 7.01 Antiproliferative activity against human HCC78 cells assessed as reduction in ce... 31492532
NCI-H2228 IC50 = 220.0 nM 6.66 Antiproliferative activity against human NCI-H2228 cells assessed as reduction i... 31492532
KARPAS-299 IC50 = 220.0 nM 6.66 Antiproliferative activity against human KARPAS299 cells assessed as reduction i... 31492532
A549 IC50 = 410.0 nM 6.39 Antiproliferative activity against human A549 cells harbouring EGFR G1202R mutan... 31492532
Hepatocyte growth factor receptor IC50 = 532.0 nM 6.27 Inhibition of recombinant human N-terminal GST-tagged MET (956 to 1390 residues)... 31492532
HT-29 IC50 = 1530.0 nM 5.82 Antiproliferative activity against human HT-29 cells assessed as reduction in ce... 31492532
A549 IC50 = 4130.0 nM 5.38 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