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

CHEMBL4464571

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(N2CCN(CC(=O)N3CCC(=O)CC3)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4464571
Phase Preclinical
Structure Type MOL
InChI Key CWQBEWYRKVPJHU-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

656.2
MW (Da)
4.24
ALogP
10
HBA
2
HBD
154.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34ClN7O6S
MW 656.16
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -1.74

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 8.22 2.7 3
NCI-H2228
CHEMBL1075536
 IC50 7.04 7.04 92.0 1
KARPAS-299
CHEMBL2366156
 IC50 7.0 7.0 100.0 1
BaF3
CHEMBL614524
 IC50 6.34 6.34 460.0 1
HCC78
CHEMBL4296421
 IC50 6.17 6.17 670.0 1
A549
CHEMBL392
 IC50 5.45 5.45 3550.0 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 N-terminal GST-tagged human ROS1 cytoplasmic domain (1883 to 2347 ... 30927566
ALK tyrosine kinase receptor IC50 = 2.7 nM 8.57 Inhibition of N-terminal GST-tagged human ALK L1196M mutant cytoplasmic domain (... 30927566
ALK tyrosine kinase receptor IC50 = 5.3 nM 8.28 Inhibition of N-terminal GST-tagged human ALK cytoplasmic domain (1058 to 1620 r... 30927566
ALK tyrosine kinase receptor IC50 = 15.6 nM 7.81 Inhibition of N-terminal GST-tagged human ALK G1202R mutant cytoplasmic domain (... 30927566
NCI-H2228 IC50 = 92.0 nM 7.04 Cytotoxicity against human NCI-H2228 cells incubated for 72 hrs by MTT assay 30927566
KARPAS-299 IC50 = 100.0 nM 7.0 Cytotoxicity against human KARPAS299 cells incubated for 72 hrs by MTT assay 30927566
BaF3 IC50 = 460.0 nM 6.34 Cytotoxicity against mouse BA/F3 cells harboring ALK G1202R mutation incubated f... 30927566
HCC78 IC50 = 670.0 nM 6.17 Cytotoxicity against human HCC78 cells incubated for 72 hrs by MTT assay 30927566
A549 IC50 = 3550.0 nM 5.45 Cytotoxicity against human A549 cells harboring ALK G1202R mutation incubated fo... 30927566

Literature References

PubMed DOI Target Context # Activities
30927566 10.1016/j.ejmech.2019.03.038 ALK tyrosine kinase receptor 3
30927566 10.1016/j.ejmech.2019.03.038 BaF3 2
30927566 10.1016/j.ejmech.2019.03.038 A549 2
30927566 10.1016/j.ejmech.2019.03.038 KARPAS-299 1
30927566 10.1016/j.ejmech.2019.03.038 NCI-H2228 1
30927566 10.1016/j.ejmech.2019.03.038 HCC78 1
30927566 10.1016/j.ejmech.2019.03.038 Proto-oncogene tyrosine-protein kinase ROS 1
30927566 10.1016/j.ejmech.2019.03.038 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine