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Compound Detail

CHEMBL4468370

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COc1cc(NC(=O)N2CCN(CCO)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4468370
Phase Preclinical
Structure Type MOL
InChI Key JZCIRSHLQAWPRJ-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

555.0
MW (Da)
3.73
ALogP
9
HBA
5
HBD
144.0
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31ClN8O4
MW 555.04
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.68

Activity Summary

IC50 9 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 8.77 8.77 1.7 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 8.57 8.3233 2.7 3
KARPAS-299
CHEMBL2366156
 IC50 7.03 7.03 93.0 1
HCC78
CHEMBL4296421
 IC50 6.89 6.89 130.0 1
NCI-H2228
CHEMBL1075536
 IC50 6.58 6.58 260.0 1
A549
CHEMBL392
 IC50 6.57 6.57 270.0 1
HT-29
CHEMBL384
 IC50 5.39 5.39 4030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase ROS IC50 = 1.7 nM 8.77 Inhibition of recombinant human N-terminal GST-tagged ROS (1883 to 2347 residues... 31492532
ALK tyrosine kinase receptor IC50 = 2.7 nM 8.57 Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues... 31492532
ALK tyrosine kinase receptor IC50 = 6.3 nM 8.2 Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues... 31492532
ALK tyrosine kinase receptor IC50 = 6.3 nM 8.2 Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues... 31492532
KARPAS-299 IC50 = 93.0 nM 7.03 Antiproliferative activity against human KARPAS299 cells assessed as reduction i... 31492532
HCC78 IC50 = 130.0 nM 6.89 Antiproliferative activity against human HCC78 cells assessed as reduction in ce... 31492532
NCI-H2228 IC50 = 260.0 nM 6.58 Antiproliferative activity against human NCI-H2228 cells assessed as reduction i... 31492532
A549 IC50 = 270.0 nM 6.57 Antiproliferative activity against human A549 cells harbouring EGFR G1202R mutan... 31492532
HT-29 IC50 = 4030.0 nM 5.39 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