Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2042829

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n1)c2OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2042829
Phase Preclinical
Structure Type MOL
InChI Key GLGNXYJARSMNGJ-VKTIVEEGSA-N
4
Targets
10
Activities
2
Assay Types
30
PK Parameters
20
Publications
0
Known Names

Molecular Properties

497.0
MW (Da)
3.66
ALogP
7
HBA
3
HBD
122.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29ClN6O3
MW 497.00
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.81

Activity Summary

IC50 8 meas. best 7.85
EC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 7.85 7.4833 14.0 6
KARPAS-299
CHEMBL2366156
 EC50 6.7 6.7 200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.7 6.7 200.0 1
Insulin receptor
CHEMBL1981
 IC50 6.22 6.22 597.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 446.0 ng.hr.mL-1 Mus musculus
AUC 1406.0 ng.hr.mL-1 Mus musculus
AUC 1276.0 ng.hr.mL-1 Rattus norvegicus
AUC 4088.0 ng.hr.mL-1 Rattus norvegicus
AUC 773.0 ng.hr.mL-1 Canis lupus familiaris
AUC 2482.0 ng.hr.mL-1 Canis lupus familiaris
AUC 14011.0 ng.hr.mL-1 Rattus norvegicus
AUC 13826.0 ng.hr.mL-1 Rattus norvegicus
AUC 11804.0 ng.hr.mL-1 Rattus norvegicus
AUC 6025.0 ng.hr.mL-1 Rattus norvegicus
CL 37.0 mL.min-1.kg-1 Mus musculus
CL 41.0 % Mus musculus
CL 13.0 mL.min-1.kg-1 Rattus norvegicus
CL 20.0 % Rattus norvegicus
CL 22.0 mL.min-1.kg-1 Canis lupus familiaris
CL 58.0 % Canis lupus familiaris
Cmax 3124.75 nM Rattus norvegicus
Cmax 2917.51 nM Rattus norvegicus
Cmax 2736.42 nM Rattus norvegicus
Cmax 1861.17 nM Rattus norvegicus
F 32.0 % Mus musculus
F 64.0 % Rattus norvegicus
F 31.0 % Canis lupus familiaris
T1/2 0.3 hr Mus musculus
T1/2 2.4 hr Mus musculus
T1/2 0.8 hr Rattus norvegicus
T1/2 2.2 hr Rattus norvegicus
T1/2 1.1 hr Canis lupus familiaris
T1/2 1.6 hr Canis lupus familiaris
Tmax 0.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor IC50 = 14.0 nM 7.85 Inhibition of ALK 24900237
ALK tyrosine kinase receptor IC50 = 14.0 nM 7.85 Inhibition of human ALK cytoplasmic domain expressed in baculovirus using GST-PL... 22564207
ALK tyrosine kinase receptor IC50 = 14.0 nM 7.85 Inhibition of ALK (unknown origin) 31419130
ALK tyrosine kinase receptor IC50 = 45.0 nM 7.35 Inhibition of NPM-ALK autophosphorylation in human KARPAS299 cells 24900237
ALK tyrosine kinase receptor IC50 = 45.0 nM 7.35 Inhibition of ALK tyrosine phosphorylation in human Karpas-299 cells after 2 hrs... 22564207
KARPAS-299 EC50 = 200.0 nM 6.7 Growth inhibition of ALK-positive human KARPAS299 cells by MTS assay 24900237
NON-PROTEIN TARGET EC50 = 200.0 nM 6.7 Growth inhibition of ALK-positive human SUP-M2 cells by MTS assay 24900237
ALK tyrosine kinase receptor IC50 = 225.0 nM 6.65 Inhibition of NPM-ALK autophosphorylation in human KARPAS299 cells in presence o... 24900237
Insulin receptor IC50 = 597.0 nM 6.22 Inhibition of insulin receptor 24900237
Insulin receptor IC50 = 597.0 nM 6.22 Inhibition of INSR (unknown origin) 31419130

Literature References

PubMed DOI Target Context # Activities
24900237 10.1021/ml100158s Mus musculus 16
22564207 10.1021/jm201550q Rattus norvegicus 10
24900237 10.1021/ml100158s Rattus norvegicus 9
24900237 10.1021/ml100158s Canis familiaris 9
24900237 10.1021/ml100158s Epidermal growth factor receptor 8
24900237 10.1021/ml100158s Receptor-type tyrosine-protein kinase FLT3 6
24900237 10.1021/ml100158s NON-PROTEIN TARGET 5
24900237 10.1021/ml100158s ALK tyrosine kinase receptor 5
24900237 10.1021/ml100158s Unchecked 4
24900237 10.1021/ml100158s Plasma 4
24900237 10.1021/ml100158s ADMET 3
24900237 10.1021/ml100158s NUAK family SNF1-like kinase 1 2
24900237 10.1021/ml100158s Mitogen-activated protein kinase kinase kinase 5 2
24900237 10.1021/ml100158s Protein-tyrosine kinase 6 2
24900237 10.1021/ml100158s Macrophage colony-stimulating factor 1 receptor 2
24900237 10.1021/ml100158s K562 2
24900237 10.1021/ml100158s Focal adhesion kinase 1 2
24900237 10.1021/ml100158s Tyrosine-protein kinase Fer 2
24900237 10.1021/ml100158s Fibroblast growth factor receptor 4 2
24900237 10.1021/ml100158s KARPAS-299 2

Data from ChEMBL 36 via Core Engine