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Compound Detail

CHEMBL4447747

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COc1cc(N2CCN(CC(=O)N3CCN(C)CC3)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4447747
Phase Preclinical
Structure Type MOL
InChI Key NFUNPZHOYQJPEH-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

657.2
MW (Da)
3.82
ALogP
10
HBA
2
HBD
140.3
PSA (Ų)
0.33
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 C30H37ClN8O5S
MW 657.20
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -1.86

Activity Summary

IC50 10 meas. best 9.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 9.09 9.09 0.8 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 9.06 8.5767 0.9 3
KARPAS-299
CHEMBL2366156
 IC50 7.41 7.41 39.0 1
NCI-H2228
CHEMBL1075536
 IC50 7.39 7.39 41.0 1
BaF3
CHEMBL614524
 IC50 7.16 7.16 69.0 1
HCC78
CHEMBL4296421
 IC50 7.06 7.06 87.0 1
A549
CHEMBL392
 IC50 7.03 6.395 94.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase ROS IC50 = 0.81 nM 9.09 Inhibition of N-terminal GST-tagged human ROS1 cytoplasmic domain (1883 to 2347 ... 30927566
ALK tyrosine kinase receptor IC50 = 0.87 nM 9.06 Inhibition of N-terminal GST-tagged human ALK L1196M mutant cytoplasmic domain (... 30927566
ALK tyrosine kinase receptor IC50 = 2.1 nM 8.68 Inhibition of N-terminal GST-tagged human ALK cytoplasmic domain (1058 to 1620 r... 30927566
ALK tyrosine kinase receptor IC50 = 10.3 nM 7.99 Inhibition of N-terminal GST-tagged human ALK G1202R mutant cytoplasmic domain (... 30927566
KARPAS-299 IC50 = 39.0 nM 7.41 Cytotoxicity against human KARPAS299 cells incubated for 72 hrs by MTT assay 30927566
NCI-H2228 IC50 = 41.0 nM 7.39 Cytotoxicity against human NCI-H2228 cells incubated for 72 hrs by MTT assay 30927566
BaF3 IC50 = 69.0 nM 7.16 Cytotoxicity against mouse BA/F3 cells harboring ALK G1202R mutation incubated f... 30927566
HCC78 IC50 = 87.0 nM 7.06 Cytotoxicity against human HCC78 cells incubated for 72 hrs by MTT assay 30927566
A549 IC50 = 94.0 nM 7.03 Cytotoxicity against human A549 cells harboring ALK G1202R mutation incubated fo... 30927566
A549 IC50 = 1720.0 nM 5.76 Cytotoxicity against human A549 cells incubated for 72 hrs by MTT assay 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