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Compound Detail

CHEMBL216260

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O=C(Nc1cccc(Nc2ccnc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL216260
Phase Preclinical
Structure Type MOL
InChI Key ZJYUMCJZQBEWOW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

413.4
MW (Da)
5.33
ALogP
5
HBA
3
HBD
78.9
PSA (Ų)
0.51
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 C21H18F3N5O
MW 413.40
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.79

Activity Summary

IC50 1 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase A
CHEMBL4722
 IC50 6.03 6.03 931.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase A IC50 = 931.0 nM 6.03 Inhibition of Aurora-A 17157005

Literature References

PubMed DOI Target Context # Activities
17157005 10.1016/j.bmcl.2006.10.086 Epidermal growth factor receptor 1
17157005 10.1016/j.bmcl.2006.10.086 Aurora kinase A 1

Data from ChEMBL 36 via Core Engine