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

CHEMBL3286810

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
Cc1nn(C)cc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2C(=O)N(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3286810
Phase Preclinical
Structure Type MOL
InChI Key CZKOZZRYDBLSRF-CYBMUJFWSA-N
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
3.35
ALogP
6
HBA
1
HBD
86.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24FN5O2
MW 397.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.41

Activity Summary

Ki 2 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 Ki 7.66 7.085 22.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 58.0 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor Ki = 22.0 nM 7.66 Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to... 24819116
ALK tyrosine kinase receptor Ki = 310.0 nM 6.51 Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 109... 24819116

Literature References

PubMed DOI Target Context # Activities
24819116 10.1021/jm500261q ALK tyrosine kinase receptor 2
24819116 10.1021/jm500261q No relevant target 1
24819116 10.1021/jm500261q Liver microsome 1
24819116 10.1021/jm500261q MDCK 1

Data from ChEMBL 36 via Core Engine