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Compound Detail

CHEMBL4519408

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

Basic Information

ChEMBL ID CHEMBL4519408
Phase Preclinical
Structure Type MOL
InChI Key WTHYAPGHJBPUJT-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

602.1
MW (Da)
4.14
ALogP
9
HBA
2
HBD
137.1
PSA (Ų)
0.35
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 C27H32ClN7O5S
MW 602.12
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -1.94

Activity Summary

IC50 11 meas. best 9.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 9.01 9.01 1.0 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 8.43 8.0767 3.7 3
HCC78
CHEMBL4296421
 IC50 7.03 7.03 93.0 1
KARPAS-299
CHEMBL2366156
 IC50 7.02 7.02 95.0 1
NCI-H2228
CHEMBL1075536
 IC50 6.28 6.28 530.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.22 6.22 598.0 1
A549
CHEMBL392
 IC50 5.91 5.775 1230.0 2
BaF3
CHEMBL614524
 IC50 5.86 5.86 1380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase ROS IC50 = 0.97 nM 9.01 Inhibition of N-terminal GST-tagged human ROS1 cytoplasmic domain (1883 to 2347 ... 30927566
ALK tyrosine kinase receptor IC50 = 3.7 nM 8.43 Inhibition of N-terminal GST-tagged human ALK L1196M mutant cytoplasmic domain (... 30927566
ALK tyrosine kinase receptor IC50 = 6.7 nM 8.17 Inhibition of N-terminal GST-tagged human ALK cytoplasmic domain (1058 to 1620 r... 30927566
ALK tyrosine kinase receptor IC50 = 23.4 nM 7.63 Inhibition of N-terminal GST-tagged human ALK G1202R mutant cytoplasmic domain (... 30927566
HCC78 IC50 = 93.0 nM 7.03 Cytotoxicity against human HCC78 cells incubated for 72 hrs by MTT assay 30927566
KARPAS-299 IC50 = 95.0 nM 7.02 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
Epidermal growth factor receptor IC50 = 598.0 nM 6.22 Inhibition of N-terminal GST-tagged human EGFR cytoplasmic domain (669 to 1210 r... 30927566
A549 IC50 = 1230.0 nM 5.91 Cytotoxicity against human A549 cells harboring ALK G1202R mutation incubated fo... 30927566
BaF3 IC50 = 1380.0 nM 5.86 Cytotoxicity against mouse BA/F3 cells harboring ALK G1202R mutation incubated f... 30927566
A549 IC50 = 2300.0 nM 5.64 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