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Compound Detail

CHEMBL4784643

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Cc1nnc(NC(=O)/C(C#N)=C/c2ccc(O)c([N+](=O)[O-])c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4784643
Phase Preclinical
Structure Type MOL
InChI Key OTQXRVDCNDXEFN-RUDMXATFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

331.3
MW (Da)
2.01
ALogP
8
HBA
2
HBD
142.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H9N5O4S
MW 331.31
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.88

Activity Summary

IC50 1 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II subunit alpha
CHEMBL3629
 IC50 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase II subunit alpha IC50 = 320.0 nM 6.5 Inhibition of recombinant human CK2alpha (1 to 336 residues) expressed in Escher... 32283296

Literature References

PubMed DOI Target Context # Activities
32283296 10.1016/j.ejmech.2020.112267 Casein kinase II subunit alpha 1

Data from ChEMBL 36 via Core Engine