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

CHEMBL1779192

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
CCN(CC)CCOc1ccc2c(c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1779192
Phase Preclinical
Structure Type MOL
InChI Key BEDSGOCODTYQEM-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
4.63
ALogP
4
HBA
1
HBD
69.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N3O2
MW 401.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.30

Activity Summary

IC50 4 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 8.12 8.11 7.6 2
KARPAS-299
CHEMBL2366156
 IC50 7.22 7.22 60.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 51.4 mL.min-1.g-1 Mus musculus
CL 54.5 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor IC50 = 7.6 nM 8.12 Inhibition of ALK (unknown origin) 31419130
ALK tyrosine kinase receptor IC50 = 8.0 nM 8.1 Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation b... 21561771
KARPAS-299 IC50 = 60.0 nM 7.22 Cytotoxicity against human KARPAS299 cells expressing NPM-ALK after 96 hrs by ce... 21561771
KARPAS-299 IC50 = 60.0 nM 7.22 Antiproliferative activity against human KARPAS299 cells 31419130

Literature References

PubMed DOI Target Context # Activities
21561771 10.1016/j.bmcl.2011.04.020 ALK tyrosine kinase receptor 1
21561771 10.1016/j.bmcl.2011.04.020 KARPAS-299 1
21561771 10.1016/j.bmcl.2011.04.020 Liver 1
21561771 10.1016/j.bmcl.2011.04.020 Liver microsomes 1
31419130 10.1021/acs.jmedchem.9b00446 ALK tyrosine kinase receptor 1
31419130 10.1021/acs.jmedchem.9b00446 KARPAS-299 1

Data from ChEMBL 36 via Core Engine