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Compound Detail

CHEMBL2403844

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CC(C)Oc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2403844
Phase Preclinical
Structure Type MOL
InChI Key PIBITIKJRIGPID-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

642.3
MW (Da)
5.80
ALogP
10
HBA
2
HBD
102.9
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H44ClN7O3S
MW 642.27
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness -1.60

Activity Summary

IC50 8 meas. best 7.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 7.61 7.61 24.8 1
KARPAS-299
CHEMBL2366156
 IC50 7.59 7.59 25.5 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.54 7.54 29.0 1
Insulin receptor
CHEMBL1981
 IC50 6.38 6.38 414.0 1
BaF3
CHEMBL614524
 IC50 5.47 5.47 3395.0 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 5.35 5.35 4433.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 5.2 5.2 6350.0 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor IC50 = 24.8 nM 7.61 Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after... 23742252
KARPAS-299 IC50 = 25.5 nM 7.59 Cytotoxicity against human KARPAS299 cells after 2 to 3 days by luciferase repor... 23742252
Fibroblast growth factor receptor 4 IC50 = 29.0 nM 7.54 Inhibition of phosphorylated FGFR4 (388 to 802 residues) (unknown origin) using ... 30108871
Insulin receptor IC50 = 414.0 nM 6.38 Inhibition of TEL-fused insulin receptor (unknown origin) expressed in mouse BAF... 23742252
BaF3 IC50 = 3395.0 nM 5.47 Cytotoxicity against mouse BAF3 cells after 2 to 3 days by luciferase reporter g... 23742252
Fibroblast growth factor receptor 2 IC50 = 4433.0 nM 5.35 Inhibition of phosphorylated FGFR2 (406 to 821 residues) (unknown origin) using ... 30108871
Fibroblast growth factor receptor 1 IC50 = 6350.0 nM 5.2 Inhibition of phosphorylated FGFR1 (407 to 822 residues) (unknown origin) using ... 30108871
Fibroblast growth factor receptor 3 IC50 = 8000.0 nM 5.1 Inhibition of phosphorylated FGFR3 (411 to 806 residues) (unknown origin) using ... 30108871

Literature References

PubMed DOI Target Context # Activities
23742252 10.1021/jm400402q Unchecked 1
23742252 10.1021/jm400402q BaF3 1
23742252 10.1021/jm400402q Insulin receptor 1
23742252 10.1021/jm400402q KARPAS-299 1
23742252 10.1021/jm400402q ALK tyrosine kinase receptor 1
23742252 10.1021/jm400402q Liver microsomes 1
30108871 10.1039/C7MD00213K Fibroblast growth factor receptor 3 1
30108871 10.1039/C7MD00213K Fibroblast growth factor receptor 2 1
30108871 10.1039/C7MD00213K Fibroblast growth factor receptor 1 1
30108871 10.1039/C7MD00213K Fibroblast growth factor receptor 4 1

Data from ChEMBL 36 via Core Engine