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Compound Detail

CHEMBL391889

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COc1ccc2cc(-c3nc(-c4ccccc4C(F)(F)F)[nH]c3-c3ccncc3)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL391889
Phase Preclinical
Structure Type MOL
InChI Key JAQFHLFTVXPQLF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

445.4
MW (Da)
6.99
ALogP
3
HBA
1
HBD
50.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H18F3N3O
MW 445.44
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -0.87

Activity Summary

IC50 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiopoietin-1 receptor
CHEMBL4128
 IC50 6.58 6.58 260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiopoietin-1 receptor IC50 = 260.0 nM 6.58 Inhibition of Tie2 17826092

Literature References

PubMed DOI Target Context # Activities
17826092 10.1016/j.bmcl.2007.08.052 Angiopoietin-1 receptor 1

Data from ChEMBL 36 via Core Engine