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Compound Detail

CHEMBL4778120

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COc1cc(/C=C(\C#N)C(=O)Nc2nnc(C(C)(C)C)s2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4778120
Phase Preclinical
Structure Type MOL
InChI Key QETDAIRBSSGKBC-YRNVUSSQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
3.10
ALogP
7
HBA
2
HBD
108.1
PSA (Ų)
0.64
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 C17H18N4O3S
MW 358.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.22

Activity Summary

IC50 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II subunit alpha
CHEMBL3629
 IC50 6.44 6.44 360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase II subunit alpha IC50 = 360.0 nM 6.44 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 2

Data from ChEMBL 36 via Core Engine