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Compound Detail

CHEMBL255808

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CC(=O)Nc1cccc(CN2Cc3c([nH]c4cc(-c5ccco5)nn4c3=O)C2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL255808
Phase Preclinical
Structure Type MOL
InChI Key SUTNAJWMQOEALI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
2.40
ALogP
6
HBA
2
HBD
112.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17N5O4
MW 403.40
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.44

Activity Summary

IC50 1 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase A
CHEMBL4722
 IC50 4.74 4.74 18300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase A IC50 = 18300.0 nM 4.74 Inhibition of Aurora A kinase 18243698

Literature References

PubMed DOI Target Context # Activities
18243698 10.1016/j.bmcl.2008.01.068 Aurora kinase A 3

Data from ChEMBL 36 via Core Engine