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Compound Detail

CHEMBL1779188

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CCN(CC)CCOc1ccc2c(c1)C(C)(C)c1oc3cc(C(F)(F)F)ccc3c1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1779188
Phase Preclinical
Structure Type MOL
InChI Key NLNVEQTXFMQFOE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
6.04
ALogP
4
HBA
0
HBD
42.7
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26F3NO3
MW 445.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.27

Activity Summary

IC50 1 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 5.46 5.46 3470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor IC50 = 3470.0 nM 5.46 Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation b... 21561771

Literature References

PubMed DOI Target Context # Activities
21561771 10.1016/j.bmcl.2011.04.020 ALK tyrosine kinase receptor 1

Data from ChEMBL 36 via Core Engine