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Compound Detail

CHEMBL518265

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O=[N+]([O-])c1ccc(Nc2nccc(-c3cccc([N+](=O)[O-])c3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL518265
Phase Preclinical
Structure Type MOL
InChI Key FDVRZMRAZJTLEK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

337.3
MW (Da)
3.70
ALogP
7
HBA
1
HBD
124.1
PSA (Ų)
0.56
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 C16H11N5O4
MW 337.30
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.56

Activity Summary

IC50 1 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase PLK1
CHEMBL3024
 IC50 5.19 5.19 6500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase PLK1 IC50 = 6500.0 nM 5.19 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