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

CHEMBL4285785

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
COc1nc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(=O)(=O)C2CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4285785
Phase Preclinical
Structure Type MOL
InChI Key FCIQBOWXMCDHMM-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

545.1
MW (Da)
3.68
ALogP
10
HBA
3
HBD
124.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29ClN8O3S
MW 545.07
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.62

Activity Summary

IC50 8 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KARPAS-299
CHEMBL2366156
 IC50 7.55 7.55 28.0 1
NCI-H2228
CHEMBL1075536
 IC50 7.22 7.22 60.0 1
BaF3
CHEMBL614524
 IC50 7.05 7.05 90.0 1
HCC78
CHEMBL4296421
 IC50 6.57 6.57 270.0 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 5.41 5.3467 3900.0 3
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 5.34 5.34 4600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KARPAS-299 IC50 = 28.0 nM 7.55 Antiproliferative activity against human KARPAS299 cells harboring NPM-ALK after... 30223120
NCI-H2228 IC50 = 60.0 nM 7.22 Antiproliferative activity against human NCI-H2228 cells harboring EML4-ALK afte... 30223120
BaF3 IC50 = 90.0 nM 7.05 Antiproliferative activity against mouse BAF3 cells harboring G1202R mutation af... 30223120
HCC78 IC50 = 270.0 nM 6.57 Antiproliferative activity against human HCC78 cells harboring SLC34A2-ROS1 afte... 30223120
ALK tyrosine kinase receptor IC50 = 3900.0 nM 5.41 Inhibition of human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 r... 30223120
ALK tyrosine kinase receptor IC50 = 3900.0 nM 5.41 Inhibition of human N-terminal GST-tagged ALK L1196M mutant cytoplasmic domain (... 30223120
Proto-oncogene tyrosine-protein kinase ROS IC50 = 4600.0 nM 5.34 Inhibition of human N-terminal GST-tagged ROS cytoplasmic domain (1883 to 2347 r... 30223120
ALK tyrosine kinase receptor IC50 = 6000.0 nM 5.22 Inhibition of human N-terminal GST-tagged ALK G1202R mutant cytoplasmic domain (... 30223120

Literature References

PubMed DOI Target Context # Activities
30223120 10.1016/j.ejmech.2018.09.012 ALK tyrosine kinase receptor 3
30223120 10.1016/j.ejmech.2018.09.012 KARPAS-299 1
30223120 10.1016/j.ejmech.2018.09.012 NCI-H2228 1
30223120 10.1016/j.ejmech.2018.09.012 HCC78 1
30223120 10.1016/j.ejmech.2018.09.012 BaF3 1
30223120 10.1016/j.ejmech.2018.09.012 A549 1
30223120 10.1016/j.ejmech.2018.09.012 Proto-oncogene tyrosine-protein kinase ROS 1
30223120 10.1016/j.ejmech.2018.09.012 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine