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Compound Detail

CHEMBL4465558

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COc1cc(N2CCNC2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4465558
Phase Preclinical
Structure Type MOL
InChI Key XTOSJDBUWRFEGO-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
5
PK Parameters
9
Publications
0
Known Names

Molecular Properties

517.0
MW (Da)
4.34
ALogP
8
HBA
3
HBD
125.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25ClN6O4S
MW 517.01
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.83

Activity Summary

IC50 11 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 8.38 8.0733 4.2 3
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 8.17 8.17 6.8 1
KARPAS-299
CHEMBL2366156
 IC50 7.42 7.42 38.0 1
HCC78
CHEMBL4296421
 IC50 7.01 7.01 97.0 1
A549
CHEMBL392
 IC50 7.0 7.0 100.0 1
NCI-H2228
CHEMBL1075536
 IC50 6.46 6.46 350.0 1
BaF3
CHEMBL614524
 IC50 6.35 5.96 450.0 2
Epidermal growth factor receptor
CHEMBL203
 IC50 6.12 6.12 765.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1397.8 ng.hr.mL-1 Rattus norvegicus
AUC 1657.5 ng.hr.mL-1 Rattus norvegicus
Cmax 497.86 nM Rattus norvegicus
T1/2 1.4 hr Rattus norvegicus
Tmax 5.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor IC50 = 4.2 nM 8.38 Inhibition of N-terminal GST-tagged human ALK L1196M mutant cytoplasmic domain (... 30927566
Proto-oncogene tyrosine-protein kinase ROS IC50 = 6.8 nM 8.17 Inhibition of N-terminal GST-tagged human ROS1 cytoplasmic domain (1883 to 2347 ... 30927566
ALK tyrosine kinase receptor IC50 = 7.3 nM 8.14 Inhibition of N-terminal GST-tagged human ALK cytoplasmic domain (1058 to 1620 r... 30927566
ALK tyrosine kinase receptor IC50 = 20.1 nM 7.7 Inhibition of N-terminal GST-tagged human ALK G1202R mutant cytoplasmic domain (... 30927566
KARPAS-299 IC50 = 38.0 nM 7.42 Cytotoxicity against human KARPAS299 cells incubated for 72 hrs by MTT assay 30927566
HCC78 IC50 = 97.0 nM 7.01 Cytotoxicity against human HCC78 cells incubated for 72 hrs by MTT assay 30927566
A549 IC50 = 100.0 nM 7.0 Cytotoxicity against human A549 cells harboring ALK G1202R mutation incubated fo... 30927566
NCI-H2228 IC50 = 350.0 nM 6.46 Cytotoxicity against human NCI-H2228 cells incubated for 72 hrs by MTT assay 30927566
BaF3 IC50 = 450.0 nM 6.35 Cytotoxicity against mouse BA/F3 cells harboring ALK G1202R mutation incubated f... 30927566
Epidermal growth factor receptor IC50 = 765.0 nM 6.12 Inhibition of N-terminal GST-tagged human EGFR cytoplasmic domain (669 to 1210 r... 30927566
BaF3 IC50 = 2710.0 nM 5.57 Cytotoxicity against mouse BA/F3 cells incubated for 72 hrs by MTT assay 30927566

Literature References

PubMed DOI Target Context # Activities
30927566 10.1016/j.ejmech.2019.03.038 ADMET 5
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