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Compound Detail

CHEMBL450653

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N#Cc1sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[n+]1[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL450653
Phase Preclinical
Structure Type MOL
InChI Key QEADTFDNZKZTBX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

289.2
MW (Da)
2.33
ALogP
5
HBA
0
HBD
93.9
PSA (Ų)
0.35
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H2F3N3O3S
MW 289.19
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.33

Activity Summary

IC50 1 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase PLK1
CHEMBL3024
 IC50 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase PLK1 IC50 = 21000.0 nM 4.68 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