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Compound Detail

CHEMBL3286826

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COc1nn(C)c2c1-c1cnc(N)c(n1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3286826
Phase Preclinical
Structure Type MOL
InChI Key ONGPJRHQODCQNJ-SNVBAGLBSA-N
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

412.4
MW (Da)
2.33
ALogP
8
HBA
1
HBD
108.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21FN6O3
MW 412.43
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.55

Activity Summary

IC50 2 meas. best 9.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 9.96 9.54 0.1 2

Pharmacokinetic Data

Parameter Value Units Species
CL 23.5 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 IC50 = 0.11 nM 9.96 Inhibition of wild type human EML4-fused ALK expressed in mouse NIH-3T3 cells as... 24819116
ALK tyrosine kinase receptor IC50 = 0.75 nM 9.12 Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cell... 24819116

Literature References

PubMed DOI Target Context # Activities
24819116 10.1021/jm500261q ALK tyrosine kinase receptor 4
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