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Compound Detail

CHEMBL395077

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CC(=O)O/N=C1C(=C2\C(=O)Nc3c(I)cccc32)\Nc2ccccc2\1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL395077
Phase Preclinical
Structure Type MOL
InChI Key AZLQEBOVOFBYGA-MXMYYPTISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

445.2
MW (Da)
3.35
ALogP
5
HBA
2
HBD
79.8
PSA (Ų)
0.31
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 C18H12IN3O3
MW 445.22
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.01

Activity Summary

IC50 1 meas. best 4.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase C
CHEMBL3935
 IC50 4.55 4.55 28000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase C IC50 = 28000.0 nM 4.55 Inhibition of human recombinant aurora C kinase 17665890

Literature References

PubMed DOI Target Context # Activities
17665890 10.1021/jm070077z Aurora kinase A 1
17665890 10.1021/jm070077z Aurora kinase B 1
17665890 10.1021/jm070077z Aurora kinase C 1

Data from ChEMBL 36 via Core Engine