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Compound Detail

CHEMBL3357439

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CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN)c2)ncc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3357439
Phase Preclinical
Structure Type MOL
InChI Key BDVGHJLTQZVVPA-UHFFFAOYSA-N
6
Targets
17
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

475.0
MW (Da)
3.70
ALogP
8
HBA
4
HBD
139.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23ClN6O3S
MW 474.97
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.79

Activity Summary

IC50 17 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 8.96 8.96 1.1 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 8.57 8.3825 2.7 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.82 7.365 15.0 8
BaF3
CHEMBL614524
 IC50 7.38 7.38 41.9 1
NCI-H3122
CHEMBL4296475
 IC50 7.01 7.01 97.0 2
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 6.82 6.82 153.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 454.0 ng.hr.mL-1 Rattus norvegicus
T1/2 0.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 1.1 nM 8.96 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 24785465
ALK tyrosine kinase receptor IC50 = 2.7 nM 8.57 Inhibition of ALK (unknown origin) after 60 mins by ELISA 24785465
ALK tyrosine kinase receptor IC50 = 2.7 nM 8.57 Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr) 4:1 as subst... 29288940
ALK tyrosine kinase receptor IC50 = 2.7 nM 8.57 Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr)4:1 as substr... 29698859
NON-PROTEIN TARGET IC50 = 15.3 nM 7.82 Antiproliferative activity against human SUP-M2 cells harboring NPM-ALK after 72... 24785465
ALK tyrosine kinase receptor IC50 = 15.3 nM 7.82 Inhibition of ALK L1196M mutant (unknown origin) after 60 mins by ELISA 24785465
NON-PROTEIN TARGET IC50 = 15.0 nM 7.82 Antiproliferative activity against human SU-DHL1 cells harboring NPM-ALK after 7... 24785465
NON-PROTEIN TARGET IC50 = 28.1 nM 7.55 Antiproliferative activity against crizotinib-resistant human Kelly cells harbor... 24785465
NON-PROTEIN TARGET IC50 = 28.6 nM 7.54 Antiproliferative activity against human NB-1 cells after 72 hrs by MTT assay 24785465
NON-PROTEIN TARGET IC50 = 31.3 nM 7.5 Antiproliferative activity against crizotinib-resistant human LAN5 cells harbori... 24785465
BaF3 IC50 = 41.9 nM 7.38 Antiproliferative activity against mouse BAF3 cells harboring EML4-ALK variant 3... 24785465
NON-PROTEIN TARGET IC50 = 96.8 nM 7.01 Antiproliferative activity against human NCI-H3122 cells harboring EML4-ALK vari... 24785465
NCI-H3122 IC50 = 97.0 nM 7.01 Antiproliferative activity against human NCI-H3122 cells after 72 hrs by SRB or ... 29288940
NCI-H3122 IC50 = 97.0 nM 7.01 Antiproliferative activity against human NCI-H3122 cells after 72 hrs by SRB ass... 29698859
NON-PROTEIN TARGET IC50 = 142.0 nM 6.85 Antiproliferative activity against crizotinib-resistant mouse NIH/3T3 cells harb... 24785465
NON-PROTEIN TARGET IC50 = 149.0 nM 6.83 Antiproliferative activity against crizotinib-resistant mouse NIH/3T3 cells harb... 24785465
Hepatocyte growth factor receptor IC50 = 153.0 nM 6.82 Inhibition of c-Met kinase (unknown origin) after 60 mins by ELISA 24785465

Literature References

PubMed DOI Target Context # Activities
24785465 10.1021/jm5005144 NON-PROTEIN TARGET 8
24785465 10.1021/jm5005144 ALK tyrosine kinase receptor 2
24785465 10.1021/jm5005144 A549 2
24785465 10.1021/jm5005144 Rattus norvegicus 2
24785465 10.1021/jm5005144 No relevant target 2
24785465 10.1021/jm5005144 Epidermal growth factor receptor 2
29698859 10.1016/j.ejmech.2018.04.019 NCI-H3122 1
24785465 10.1021/jm5005144 Hepatocyte growth factor receptor 1
24785465 10.1021/jm5005144 Mast/stem cell growth factor receptor Kit 1
24785465 10.1021/jm5005144 Vascular endothelial growth factor receptor 1 1
24785465 10.1021/jm5005144 Vascular endothelial growth factor receptor 2 1
24785465 10.1021/jm5005144 Proto-oncogene tyrosine-protein kinase receptor Ret 1
24785465 10.1021/jm5005144 Proto-oncogene tyrosine-protein kinase Src 1
24785465 10.1021/jm5005144 Fibroblast growth factor receptor 1 1
24785465 10.1021/jm5005144 Platelet-derived growth factor receptor beta 1
24785465 10.1021/jm5005144 Platelet-derived growth factor receptor alpha 1
24785465 10.1021/jm5005144 Tyrosine-protein kinase Mer 1
24785465 10.1021/jm5005144 Tyrosine-protein kinase receptor UFO 1
24785465 10.1021/jm5005144 Macrophage-stimulating protein receptor 1
24785465 10.1021/jm5005144 Leukocyte tyrosine kinase receptor 1

Data from ChEMBL 36 via Core Engine