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

CHEMBL4277936

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(C)(=O)=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4277936
Phase Preclinical
Structure Type MOL
InChI Key KVGQFDSHCXICPE-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

519.0
MW (Da)
3.14
ALogP
10
HBA
3
HBD
124.6
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27ClN8O3S
MW 519.03
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.67

Activity Summary

IC50 8 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KARPAS-299
CHEMBL2366156
 IC50 8.0 8.0 10.0 1
NCI-H2228
CHEMBL1075536
 IC50 7.92 7.92 12.0 1
BaF3
CHEMBL614524
 IC50 7.52 7.52 30.0 1
HCC78
CHEMBL4296421
 IC50 7.37 7.37 43.0 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 5.89 5.66 1300.0 3
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KARPAS-299 IC50 = 10.0 nM 8.0 Antiproliferative activity against human KARPAS299 cells harboring NPM-ALK after... 30223120
NCI-H2228 IC50 = 12.0 nM 7.92 Antiproliferative activity against human NCI-H2228 cells harboring EML4-ALK afte... 30223120
BaF3 IC50 = 30.0 nM 7.52 Antiproliferative activity against mouse BAF3 cells harboring G1202R mutation af... 30223120
HCC78 IC50 = 43.0 nM 7.37 Antiproliferative activity against human HCC78 cells harboring SLC34A2-ROS1 afte... 30223120
ALK tyrosine kinase receptor IC50 = 1300.0 nM 5.89 Inhibition of human N-terminal GST-tagged ALK L1196M mutant cytoplasmic domain (... 30223120
ALK tyrosine kinase receptor IC50 = 2100.0 nM 5.68 Inhibition of human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 r... 30223120
Proto-oncogene tyrosine-protein kinase ROS IC50 = 2300.0 nM 5.64 Inhibition of human N-terminal GST-tagged ROS cytoplasmic domain (1883 to 2347 r... 30223120
ALK tyrosine kinase receptor IC50 = 3900.0 nM 5.41 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 8
30223120 10.1016/j.ejmech.2018.09.012 KARPAS-299 5
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