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Compound Detail

CHEMBL2170592

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O=C(O)c1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2170592
Phase Preclinical
Structure Type MOL
InChI Key UIAQHDUGAOFVJM-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

350.3
MW (Da)
3.36
ALogP
6
HBA
4
HBD
124.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14N4O4
MW 350.33
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.07

Activity Summary

IC50 8 meas. best 8.29
Kd 1 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase A
CHEMBL4722
 IC50 8.29 8.0417 5.1 6
Aurora kinase B
CHEMBL2185
 IC50 7.51 6.39 31.0 2
Aurora kinase A
CHEMBL4722
 Kd 7.47 7.47 34.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase A IC50 = 5.1 nM 8.29 Inhibition of Aurora A by 33P minase hotspot assay 22803810
Aurora kinase A IC50 = 6.1 nM 8.21 Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as sub... 22803810
Aurora kinase A IC50 = 6.1 nM 8.21 In Vitro Aurora A Activity Assay (DiscoverX): Reactions were carried out at room... -
Aurora kinase A IC50 = 6.1 nM 8.21 Protein Crystallography Inhibitory Activity Assay: Aurora A was exchanged into 5... -
Aurora kinase A IC50 = 6.1 nM 8.21 Isothermal titration calorimetry (ITC): The binding of inhibitors to Aurora A ki... -
Aurora kinase B IC50 = 31.0 nM 7.51 Inhibition of Aurora B by 33P minase hotspot assay 22803810
Aurora kinase A Kd = 34.0 nM 7.47 Isothermal titration calorimetry (ITC): The binding of inhibitors to Aurora A ki... -
Aurora kinase A IC50 = 75.0 nM 7.12 Inhibition of Aurora A kinase using LRRASLG as substrate by Z-LYTE assay 22803810
Aurora kinase B IC50 = 5400.0 nM 5.27 Inhibition of Aurora B kinase using LRRASLG as substrate by Z-LYTE assay 22803810

Literature References

PubMed DOI Target Context # Activities
22803810 10.1021/jm300334d Aurora kinase A 4
22803810 10.1021/jm300334d Aurora kinase B 2

Data from ChEMBL 36 via Core Engine