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Compound Detail

CHEMBL4466920

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COc1cc(N2CCN(CCCN)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4466920
Phase Preclinical
Structure Type MOL
InChI Key JWHAROIQSCGUPR-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

574.1
MW (Da)
4.40
ALogP
9
HBA
3
HBD
142.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32ClN7O4S
MW 574.11
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.67

Activity Summary

IC50 9 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 8.33 8.18 4.7 3
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 8.28 8.28 5.3 1
BaF3
CHEMBL614524
 IC50 7.03 7.03 94.0 1
HCC78
CHEMBL4296421
 IC50 6.8 6.8 160.0 1
KARPAS-299
CHEMBL2366156
 IC50 6.77 6.77 170.0 1
NCI-H2228
CHEMBL1075536
 IC50 6.28 6.28 530.0 1
A549
CHEMBL392
 IC50 5.7 5.7 1980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor IC50 = 4.7 nM 8.33 Inhibition of N-terminal GST-tagged human ALK cytoplasmic domain (1058 to 1620 r... 30927566
ALK tyrosine kinase receptor IC50 = 5.1 nM 8.29 Inhibition of N-terminal GST-tagged human ALK L1196M mutant cytoplasmic domain (... 30927566
Proto-oncogene tyrosine-protein kinase ROS IC50 = 5.3 nM 8.28 Inhibition of N-terminal GST-tagged human ROS1 cytoplasmic domain (1883 to 2347 ... 30927566
ALK tyrosine kinase receptor IC50 = 11.9 nM 7.92 Inhibition of N-terminal GST-tagged human ALK G1202R mutant cytoplasmic domain (... 30927566
BaF3 IC50 = 94.0 nM 7.03 Cytotoxicity against mouse BA/F3 cells harboring ALK G1202R mutation incubated f... 30927566
HCC78 IC50 = 160.0 nM 6.8 Cytotoxicity against human HCC78 cells incubated for 72 hrs by MTT assay 30927566
KARPAS-299 IC50 = 170.0 nM 6.77 Cytotoxicity against human KARPAS299 cells incubated for 72 hrs by MTT assay 30927566
NCI-H2228 IC50 = 530.0 nM 6.28 Cytotoxicity against human NCI-H2228 cells incubated for 72 hrs by MTT assay 30927566
A549 IC50 = 1980.0 nM 5.7 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