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Compound Detail

CHEMBL2170597

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O=C(O)c1ccc(Nc2nccc(Nc3ccccc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2170597
Phase Preclinical
Structure Type MOL
InChI Key BUKMSYYNNHEANR-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

306.3
MW (Da)
3.66
ALogP
5
HBA
3
HBD
87.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N4O2
MW 306.33
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.04

Activity Summary

IC50 7 meas. best 8.05
Kd 2 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase A
CHEMBL4722
 IC50 8.05 8.0083 8.9 6
Aurora kinase A
CHEMBL4722
 Kd 7.41 7.41 39.0 2
Aurora kinase B
CHEMBL2185
 IC50 6.71 6.71 193.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase A IC50 = 8.9 nM 8.05 Inhibition of Aurora A by 33P minase hotspot assay 22803810
Aurora kinase A IC50 = 10.0 nM 8.0 Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as sub... 22803810
Aurora kinase A IC50 = 10.0 nM 8.0 In Vitro Aurora A Activity Assay (DiscoverX): Reactions were carried out at room... -
Aurora kinase A IC50 = 10.0 nM 8.0 Protein Crystallography Inhibitory Activity Assay: Aurora A was exchanged into 5... -
Aurora kinase A IC50 = 10.0 nM 8.0 Isothermal titration calorimetry (ITC): The binding of inhibitors to Aurora A ki... -
Aurora kinase A IC50 = 10.0 nM 8.0 Inhibition of His6 tagged MBP fused human aurora A (123 to 390 residues) express... 29400967
Aurora kinase A Kd = 39.0 nM 7.41 Isothermal titration calorimetry (ITC): The binding of inhibitors to Aurora A ki... -
Aurora kinase A Kd = 39.0 nM 7.41 Binding affinity to His6 tagged MBP fused human aurora A (123 to 390 residues) e... 29400967
Aurora kinase B IC50 = 193.0 nM 6.71 Inhibition of Aurora B by 33P minase hotspot assay 22803810

Literature References

PubMed DOI Target Context # Activities
22803810 10.1021/jm300334d Aurora kinase A 2
29400967 10.1021/acs.jmedchem.7b01788 Aurora kinase A 2
22803810 10.1021/jm300334d Aurora kinase B 1
38460487 10.1016/j.bmc.2024.117658 Aurora kinase A 1

Data from ChEMBL 36 via Core Engine