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Compound Detail

CHEMBL455343

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CC(=O)Nc1cccc(-c2ccnc(Nc3ccc(O)cc3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455343
Phase Preclinical
Structure Type MOL
InChI Key VQMXEYMHISITRF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
3.55
ALogP
5
HBA
3
HBD
87.1
PSA (Ų)
0.64
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 C18H16N4O2
MW 320.35
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.25

Activity Summary

IC50 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase PLK1
CHEMBL3024
 IC50 5.16 5.16 6900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase PLK1 IC50 = 6900.0 nM 5.16 Inhibition of PLK1 18762425

Literature References

PubMed DOI Target Context # Activities
18762425 10.1016/j.bmcl.2008.08.033 Serine/threonine-protein kinase PLK1 1

Data from ChEMBL 36 via Core Engine